Np mrd loader

Showing NP-Card for Triethylenetetramine (NP0002911)

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Record Information
Version1.0
Created at2020-11-23 19:43:26 UTC
Updated at2021-08-19 23:59:32 UTC
NP-MRD IDNP0002911
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriethylenetetramine
Provided ByBMRBBMRB logo
DescriptionTRIETHYLENETETRAMINE, also known as trien or TETA, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on TRIETHYLENETETRAMINE (PMID: 23024204) (PMID: 24162190) (PMID: 31494857) (PMID: 31271942) (PMID: 30717275) (PMID: 27829900).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002911 (Triethylenetetramine)


     RDKit          2D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.5000    2.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  1
  2 14  1  0
  3 15  1  1
  3 16  1  0
  4 17  1  0
  5 18  1  1
  5 19  1  0
  6 20  1  1
  6 21  1  0
  7 22  1  0
  8 23  1  6
  8 24  1  0
  9 25  1  1
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D MOL for NP0002911 (Triethylenetetramine)

NP0002911
     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.7787    1.2268   -0.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    0.0751    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.0732   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.9137   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.5834    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.7766    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.1002   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.0270   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.8937    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    0.9117    0.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    1.6712   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.9641   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3073    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.3255    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.5795   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.8781    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.6899   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.1708    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.5181    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.8645    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.4502    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.4818   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.2612   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -1.0890   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.5740    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    1.9263    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    1.8968    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    0.7774   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0002911 (Triethylenetetramine)


     RDKit          2D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.5000    2.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  1
  2 14  1  0
  3 15  1  1
  3 16  1  0
  4 17  1  0
  5 18  1  1
  5 19  1  0
  6 20  1  1
  6 21  1  0
  7 22  1  0
  8 23  1  6
  8 24  1  0
  9 25  1  1
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
> <DATABASE_ID>
NP0002911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2

> <INCHI_KEY>
VILCJCGEZXAXTO-UHFFFAOYSA-N

> <FORMULA>
C6H18N4

> <MOLECULAR_WEIGHT>
146.2339

> <EXACT_MASS>
146.153146596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.04231606691097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.1512495040000004

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
9.773593374574192

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
43.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trien

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002911 (Triethylenetetramine)

NP0002911
     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.7787    1.2268   -0.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    0.0751    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.0732   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.9137   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.5834    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.7766    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.1002   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.0270   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.8937    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    0.9117    0.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    1.6712   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    1.9641   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3073    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.3255    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.5795   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.8781    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.6899   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.1708    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.5181    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.8645    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.4502    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.4818   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.2612   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -1.0890   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.5740    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    1.9263    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    1.8968    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    0.7774   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

PDB for NP0002911 (Triethylenetetramine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3    5                                                       
CONECT   10    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for NP0002911 (Triethylenetetramine)

COMPND    NP0002911
HETATM    1  N1  UNL     1      -3.779   1.227  -0.777  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.793   0.075   0.047  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.941  -1.073  -0.309  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.553  -0.914  -0.415  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.802  -0.583   0.734  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.706  -0.777   0.579  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.304  -0.100  -0.484  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.699  -0.027  -0.564  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.342   0.894   0.464  1.00  0.00           C  
HETATM   10  N4  UNL     1       4.787   0.912   0.351  1.00  0.00           N  
HETATM   11  H1  UNL     1      -2.848   1.671  -0.900  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.383   1.964  -0.315  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.858  -0.307   0.045  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.599   0.325   1.121  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.283  -1.580  -1.265  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.165  -1.878   0.471  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.126  -1.690  -0.947  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.097  -1.171   1.645  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.899   0.518   0.988  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.961  -1.865   0.533  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.156  -0.450   1.560  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.811   0.482  -1.139  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.032   0.261  -1.597  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.126  -1.089  -0.421  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.012   0.574   1.453  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.985   1.926   0.208  1.00  0.00           H  
HETATM   27  H17 UNL     1       5.120   1.897   0.581  1.00  0.00           H  
HETATM   28  H18 UNL     1       5.084   0.777  -0.677  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   27   28
END
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SMILES for NP0002911 (Triethylenetetramine)

NCCNCCNCCN
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INCHI for NP0002911 (Triethylenetetramine)

InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
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View in JSmol
Synonyms
ValueSource
N,N'-bis(2-aminoethyl)-1,2-ethanediamineChEBI
TETAChEBI
TrienChEBI
TrientineChEBI
TriethylenetetraamineChEBI
Merck brand OF trientine hydrochlorideHMDB
SyprineHMDB
Trientine dihydrochlorideHMDB
Trientine hydrochlorideHMDB
TriethylenetetramineChEBI
Chemical FormulaC6H18N4
Average Mass146.2339 Da
Monoisotopic Mass146.15315 Da
IUPAC Name(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine
Traditional Nametrien
CAS Registry NumberNot Available
SMILES
NCCNCCNCCN
InChI Identifier
InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
InChI KeyVILCJCGEZXAXTO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-2.2ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)9.77ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area76.1 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.32 m³·mol⁻¹ChemAxon
Polarizability18.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0259196
DrugBank IDDB06824
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21106175
KEGG Compound IDC07166
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrientine
METLIN IDNot Available
PubChem Compound5565
PDB IDNot Available
ChEBI ID39501
Good Scents IDrw1292781
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Hyvonen MT, Weisell J, Khomutov AR, Alhonen L, Vepsalainen J, Keinanen TA: Metabolism of triethylenetetramine and 1,12-diamino-3,6,9-triazadodecane by the spermidine/spermine-N(1)-acetyltransferase and thialysine acetyltransferase. Drug Metab Dispos. 2013 Jan;41(1):30-2. doi: 10.1124/dmd.112.047274. Epub 2012 Sep 28. [PubMed:23024204 ]
  3. Ganguly M, Mondal C, Chowdhury J, Pal J, Pal A, Pal T: The tuning of metal enhanced fluorescence for sensing applications. Dalton Trans. 2014 Jan 21;43(3):1032-47. doi: 10.1039/c3dt52258j. Epub 2013 Oct 28. [PubMed:24162190 ]
  4. Balchandani S, Mandal B, Dharaskar S, Kumar A, Bandyopadhyay S: Thermally induced characterization and modeling of physicochemical, acoustic, rheological, and thermodynamic properties of novel blends of (HEF + AEP) and (HEF + AMP) for CO2/H2S absorption. Environ Sci Pollut Res Int. 2019 Nov;26(31):32209-32223. doi: 10.1007/s11356-019-06305-5. Epub 2019 Sep 8. [PubMed:31494857 ]
  5. Jonczyk J, Lodarski K, Staszewski M, Godyn J, Zareba P, Soukup O, Janockova J, Korabecny J, Salat K, Malikowska-Racia N, Hebda M, Szalaj N, Filipek B, Walczynski K, Malawska B, Bajda M: Search for multifunctional agents against Alzheimer's disease among non-imidazole histamine H3 receptor ligands. In vitro and in vivo pharmacological evaluation and computational studies of piperazine derivatives. Bioorg Chem. 2019 Sep;90:103084. doi: 10.1016/j.bioorg.2019.103084. Epub 2019 Jun 26. [PubMed:31271942 ]
  6. Bua S, Haapanen S, Kuuslahti M, Parkkila S, Supuran CT: Activation Studies of the beta-Carbonic Anhydrase from the Pathogenic Protozoan Entamoeba histolytica with Amino Acids and Amines. Metabolites. 2019 Feb 1;9(2). pii: metabo9020026. doi: 10.3390/metabo9020026. [PubMed:30717275 ]
  7. Norrlinger M, Hafner S, Ziegler T: Synthesis and NMR studies of malonyl-linked glycoconjugates of N-(2-aminoethyl)glycine. Building blocks for the construction of combinatorial glycopeptide libraries. Beilstein J Org Chem. 2016 Aug 30;12:1939-1948. doi: 10.3762/bjoc.12.183. eCollection 2016. [PubMed:27829900 ]
  8. Kang L, Gao Z, Huang W, Jin M, Wang Q: Nanocarrier-mediated co-delivery of chemotherapeutic drugs and gene agents for cancer treatment. Acta Pharm Sin B. 2015 May;5(3):169-75. doi: 10.1016/j.apsb.2015.03.001. Epub 2015 Apr 8. [PubMed:26579443 ]
  9. Furman S, Nissim-Bardugo E, Zeeli S, Weitman M, Nudelman A, Finkin-Groner E, Moradov D, Shifrin H, Schorer-Apelbaum D, Weinstock M: Synthesis and in vitro evaluation of anti-inflammatory activity of ester and amine derivatives of indoline in RAW 264.7 and peritoneal macrophages. Bioorg Med Chem Lett. 2014 May 15;24(10):2283-7. doi: 10.1016/j.bmcl.2014.03.081. Epub 2014 Apr 2. [PubMed:24731278 ]