NP-MRD: Showing NP-Card for O-Methylismine (NP0025775)

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Record Information

Version

1.0

Created at

2021-06-19 17:48:30 UTC

Updated at

2021-06-29 23:50:55 UTC

NP-MRD ID

NP0025775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

O-Methylismine

Provided By

JEOL Database JEOL Logo

Description

O-Methylismine is found in Hippeastrum vittatum. It was first documented in 2001 (Youssef, D. T. A.). Based on a literature review very few articles have been published on 2-[6-(methoxymethyl)-2H-1,3-benzodioxol-5-yl]-N-methylaniline.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119483D          

 37 39  0  0  0  0            999 V2000
   -4.8021    0.3369    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.0245    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.7902    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.0851   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.9088   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.4561   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1804   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.3394   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.9962    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -2.0458   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -3.2947   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -3.5373    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.5443    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2457    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.1258    2.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8363   -0.4970    3.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5519    4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.8333    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -5.3757   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7398   -4.4060   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.4896    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.5343    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.2142    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9761    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4783    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.9039   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.0923   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.8344   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.8822   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.7710    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.7581    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1113    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.2171    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.7885    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.4436    3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -5.7758   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -6.1965   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
  8  3  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
  4  5  2  0  0  0  0
 14  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
 11 20  1  0  0  0  0
 14 15  1  0  0  0  0
 20 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 12  1  0  0  0  0
 16 17  1  0  0  0  0
 13 30  1  0  0  0  0
 10 29  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  2 24  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.8021    0.3369    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.0245    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.7902    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.0851   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.9088   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.4561   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1804   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.3394   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.9962    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -2.0458   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -3.2947   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -3.5373    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.5443    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2457    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.1258    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.4970    3.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5519    4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.8333    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -5.3757   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -4.4060   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.4896    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.5343    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.2142    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9761    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4783    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.9039   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.0923   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.8344   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.8822   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.7710    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.7581    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1113    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.2171    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.7885    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.4436    3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -5.7758   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -6.1965   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 12 11  1  0
  8  3  2  0
 13 14  1  0
  3  4  1  0
 12 13  2  0
  4  5  2  0
 14  9  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  3  2  1  0
 11 20  1  0
 14 15  1  0
 20 19  1  0
 15 16  1  0
 19 18  1  0
  2  1  1  0
 18 12  1  0
 16 17  1  0
 13 30  1  0
 10 29  1  0
 19 36  1  0
 19 37  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  2 24  1  0
 15 31  1  0
 15 32  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END


  Mrv1652306192119483D          

 37 39  0  0  0  0            999 V2000
   -4.8021    0.3369    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.0245    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.7902    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.0851   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.9088   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.4561   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1804   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.3394   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.9962    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -2.0458   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -3.2947   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -3.5373    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.5443    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2457    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.1258    2.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8363   -0.4970    3.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5519    4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.8333    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -5.3757   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7398   -4.4060   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.4896    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.5343    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.2142    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9761    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4783    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.9039   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.0923   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.8344   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.8822   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.7710    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.7581    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1113    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.2171    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.7885    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.4436    3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -5.7758   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -6.1965   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
  8  3  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
  4  5  2  0  0  0  0
 14  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
 11 20  1  0  0  0  0
 14 15  1  0  0  0  0
 20 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 12  1  0  0  0  0
 16 17  1  0  0  0  0
 13 30  1  0  0  0  0
 10 29  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  2 24  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1=C(C([H])=C([H])C([H])=C1[H])C1=C(C([H])=C2OC([H])([H])OC2=C1[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c1-17-14-6-4-3-5-12(14)13-8-16-15(19-10-20-16)7-11(13)9-18-2/h3-8,17H,9-10H2,1-2H3

> <INCHI_KEY>
CJBLPFFWXVRSRM-UHFFFAOYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.316

> <EXACT_MASS>
271.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.93292108544175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(methoxymethyl)-2H-1,3-benzodioxol-5-yl]-N-methylaniline

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.592259509333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.155817658004852

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
78.72200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(methoxymethyl)-2H-1,3-benzodioxol-5-yl]-N-methylaniline

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.8021    0.3369    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.0245    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.7902    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.0851   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.9088   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.4561   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1804   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.3394   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.9962    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -2.0458   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -3.2947   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -3.5373    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.5443    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2457    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.1258    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.4970    3.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5519    4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.8333    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -5.3757   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -4.4060   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.4896    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.5343    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.2142    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9761    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4783    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.9039   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.0923   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.8344   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.8822   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.7710    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.7581    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1113    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.2171    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.7885    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.4436    3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -5.7758   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -6.1965   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 12 11  1  0
  8  3  2  0
 13 14  1  0
  3  4  1  0
 12 13  2  0
  4  5  2  0
 14  9  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  3  2  1  0
 11 20  1  0
 14 15  1  0
 20 19  1  0
 15 16  1  0
 19 18  1  0
  2  1  1  0
 18 12  1  0
 16 17  1  0
 13 30  1  0
 10 29  1  0
 19 36  1  0
 19 37  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  2 24  1  0
 15 31  1  0
 15 32  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.802   0.337   1.550  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.513  -0.025   1.014  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.739   0.790   0.199  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.151   2.085  -0.156  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.367   2.909  -0.969  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.144   2.456  -1.446  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.704   1.180  -1.103  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.481   0.339  -0.280  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.945  -0.996   0.056  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.128  -2.046  -0.867  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.641  -3.295  -0.553  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.011  -3.537   0.630  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.215  -2.544   1.563  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.257  -1.246   1.283  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.072  -0.126   2.292  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.836  -0.497   3.334  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.996   0.552   4.279  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.406  -4.833   0.748  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.066  -5.376  -0.502  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.740  -4.406  -1.330  0.00  0.00           O+0
HETATM   21  H   UNK     0      -5.192  -0.490   2.153  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.523   0.534   0.751  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.728   1.214   2.201  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.195  -0.976   1.167  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.101   2.478   0.193  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.718   3.904  -1.229  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.533   3.092  -2.080  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.258   0.834  -1.476  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.649  -1.882  -1.806  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.732  -2.771   2.490  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.333   0.758   1.788  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.044   0.111   2.740  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.696   0.217   5.049  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.040   0.789   4.755  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.409   1.444   3.797  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.791  -5.776  -1.056  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.760  -6.197  -0.288  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1   24                                                  
CONECT    3    8    4    2                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   28                                                  
CONECT    8    3    7    9                                                  
CONECT    9   14    8   10                                                  
CONECT   10   11    9   29                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   18                                                  
CONECT   13   14   12   30                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   31   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   33   34   35                                             
CONECT   18   19   12                                                       
CONECT   19   20   18   36   37                                             
CONECT   20   11   19                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29   10                                                            
CONECT   30   13                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   19                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

RDKit          3D

37 39  0  0  0  0  0  0  0  0999 V2000
   -4.8021    0.3369    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.0245    1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.7902    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.0851   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.9088   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.4561   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1804   -1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.3394   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.9962    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -2.0458   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -3.2947   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -3.5373    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -2.5443    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.2457    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.1258    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.4970    3.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5519    4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.8333    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -5.3757   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -4.4060   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.4896    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    0.5343    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.2142    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9761    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4783    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.9039   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.0923   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.8344   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.8822   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.7710    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.7581    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1113    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.2171    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.7885    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.4436    3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -5.7758   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -6.1965   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 12 11  1  0
  8  3  2  0
 13 14  1  0
  3  4  1  0
 12 13  2  0
  4  5  2  0
 14  9  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  3  2  1  0
 11 20  1  0
 14 15  1  0
 20 19  1  0
 15 16  1  0
 19 18  1  0
  2  1  1  0
 18 12  1  0
 16 17  1  0
 13 30  1  0
 10 29  1  0
 19 36  1  0
 19 37  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  2 24  1  0
 15 31  1  0
 15 32  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇NO₃

Average Mass

271.3160 Da

Monoisotopic Mass

271.12084 Da

IUPAC Name

2-[6-(methoxymethyl)-2H-1,3-benzodioxol-5-yl]-N-methylaniline

Traditional Name

2-[6-(methoxymethyl)-2H-1,3-benzodioxol-5-yl]-N-methylaniline

CAS Registry Number

Not Available

SMILES

[H]N(C1=C(C([H])=C([H])C([H])=C1[H])C1=C(C([H])=C2OC([H])([H])OC2=C1[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H17NO3/c1-17-14-6-4-3-5-12(14)13-8-16-15(19-10-20-16)7-11(13)9-18-2/h3-8,17H,9-10H2,1-2H3

InChI Key

CJBLPFFWXVRSRM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hippeastrum vittatum	JEOL database	Youssef, D. T. A. J. Nat. Prod. 64, 839 (2001)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenanthridine- and phenanthridone-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds based on the phenanthridine or the phenanthridone skeleton. Phenanthridone-type alkaloids have the highest oxygenated C ring in all Amaryllidaceae alkaloids, and they always show an amide group in ring B. On the contrary, alkaloids of the phenanthridine type often show completely aromatic ring system, occasionally with a methylation quaternary nitrogen atom.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Amaryllidaceae alkaloids

Sub Class

Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids

Direct Parent

Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids

Alternative Parents

Substituents

Phenanthridine-type amaryllidaceae alkaloid
Benzodioxole
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Acetal
Dialkyl ether
Ether
Secondary amine
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	2.59	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.72 m³·mol⁻¹	ChemAxon
Polarizability	29.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9087874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10912617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Youssef, D. T. A. (2001). Youssef, D. T. A. J. Nat. Prod. 64, 839 (2001). J. Nat. Prod..

Showing NP-Card for O-Methylismine (NP0025775)

MOL for NP0025775 (O-Methylismine)

3D MOL for NP0025775 (O-Methylismine)

3D SDF for NP0025775 (O-Methylismine)

3D-SDF for NP0025775 (O-Methylismine)

PDB for NP0025775 (O-Methylismine)

3D PDB for NP0025775 (O-Methylismine)

SMILES for NP0025775 (O-Methylismine)

INCHI for NP0025775 (O-Methylismine)

Structure for NP0025775 (O-Methylismine)

3D Structure for NP0025775 (O-Methylismine)