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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:22:10 UTC

Update Date

2021-09-26 22:59:26 UTC

HMDB ID

HMDB0248906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine

Description

N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine, also known as N-(2-(3,4-dichlorphenyl)ethyl)-N,n',n'-trimethyl-1,2-ethandiamin, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review a significant number of articles have been published on N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(3,4-dichlorophenyl)ethyl)-n-methyl-2-(dimethylamino)ethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248906
     RDKit          3D
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.3364   -1.2808    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    0.0434    0.9057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.9744   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.0679    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -0.4081   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.3188    0.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.1270   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0666   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.4561    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.6994    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.4011    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.0991    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.7256   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613   -1.6351   -0.5269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.3635   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8133   -2.3204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.0649   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -1.4563   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -2.0027    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -1.4559    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.4962   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.5425    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    1.7249   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.0860    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.6204    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.4018   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.2994   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -1.0042   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.1777   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.8084   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    1.7072    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    1.2359   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    2.5810    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.4145    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.6800    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.9609    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    1.9269   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 17 37  1  0
M  END

  Mrv1652309112105222D          

 17 17  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248906

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3

> <INCHI_KEY>
MGVRNMUKTZOQOW-UHFFFAOYSA-N

> <FORMULA>
C13H20Cl2N2

> <MOLECULAR_WEIGHT>
275.22

> <EXACT_MASS>
274.1003541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.07306231315343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.430037663

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.95815437269766

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
76.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248906
     RDKit          3D
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.3364   -1.2808    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    0.0434    0.9057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.9744   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.0679    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -0.4081   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.3188    0.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.1270   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0666   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.4561    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.6994    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.4011    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.0991    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.7256   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613   -1.6351   -0.5269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.3635   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8133   -2.3204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.0649   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -1.4563   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -2.0027    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -1.4559    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.4962   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.5425    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    1.7249   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.0860    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.6204    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.4018   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.2994   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -1.0042   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.1777   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.8084   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    1.7072    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    1.2359   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    2.5810    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.4145    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.6800    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.9609    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    1.9269   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      14.670 -10.010   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      14.670  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0248906
HETATM    1  C1  UNL     1      -4.336  -1.281   0.805  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.817   0.043   0.906  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.245   0.974  -0.080  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.374   0.068   1.044  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.678  -0.408  -0.197  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.214  -0.319   0.084  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.384  -1.127  -1.039  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.175   1.067  -0.163  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.409   1.456   0.551  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.622   0.699   0.279  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.025  -0.401   1.043  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.181  -1.099   0.798  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.000  -0.726  -0.238  1.00  0.00           C  
HETATM   14 CL1  UNL     1       6.461  -1.635  -0.527  1.00  0.00          CL  
HETATM   15  C12 UNL     1       4.626   0.364  -1.014  1.00  0.00           C  
HETATM   16 CL2  UNL     1       5.681   0.813  -2.320  1.00  0.00          CL  
HETATM   17  C13 UNL     1       3.472   1.065  -0.773  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.765  -1.456  -0.215  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.497  -2.003   0.991  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.077  -1.456   1.599  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.536   0.496  -1.044  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.129   1.542   0.313  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.429   1.725  -0.267  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.058   1.086   1.284  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.039  -0.620   1.868  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.961  -1.402  -0.530  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.845   0.299  -1.040  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.261  -1.004  -1.941  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.298  -2.178  -0.713  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.391  -0.808  -1.159  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.672   1.707   0.133  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.295   1.236  -1.270  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.611   2.581   0.401  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.270   1.414   1.674  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.370  -0.680   1.853  1.00  0.00           H  
HETATM   36  H19 UNL     1       4.482  -1.961   1.411  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.180   1.927  -1.392  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7    8
CONECT    7   28   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   11   17
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   15
CONECT   15   16   17   17
CONECT   17   37
END

HMDB0248906
     RDKit          3D
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.3364   -1.2808    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    0.0434    0.9057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.9744   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.0679    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -0.4081   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.3188    0.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.1270   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.0666   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.4561    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.6994    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.4011    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.0991    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.7256   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613   -1.6351   -0.5269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.3635   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8133   -2.3204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.0649   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -1.4563   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -2.0027    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -1.4559    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.4962   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.5425    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    1.7249   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.0860    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.6204    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.4018   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.2994   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -1.0042   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -2.1777   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.8084   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    1.7072    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    1.2359   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    2.5810    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.4145    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.6800    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.9609    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    1.9269   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-(3,4-Dichlorphenyl)ethyl)-N,n',n'-trimethyl-1,2-ethandiamin	HMDB
N--(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine	HMDB

Chemical Formula

C₁₃H₂₀Cl₂N₂

Average Molecular Weight

275.22

Monoisotopic Molecular Weight

274.1003541

IUPAC Name

[2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine

Traditional Name

[2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine

CAS Registry Number

Not Available

SMILES

CN(C)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3

InChI Key

MGVRNMUKTZOQOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
1,2-dichlorobenzene
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	3.43	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.98 m³·mol⁻¹	ChemAxon
Polarizability	30.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.055	30932474
DeepCCS	[M-H]-	157.697	30932474
DeepCCS	[M-2H]-	190.753	30932474
DeepCCS	[M+Na]+	166.148	30932474
AllCCS	[M+H]+	159.6	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	162.7	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	165.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine	CN(C)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1	2346.0	Standard polar	33892256
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine	CN(C)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1	1802.7	Standard non polar	33892256
N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine	CN(C)CCN(C)CCC1=CC(Cl)=C(Cl)C=C1	1914.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9620000000-a1a9da4d71ecb252d9c3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine 10V, Positive-QTOF	splash10-004i-0290000000-923c7195067618055027	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine 20V, Positive-QTOF	splash10-0089-3590000000-a0bafbfc0385f2989d12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine 40V, Positive-QTOF	splash10-00di-7930000000-bec9828d36f4a21d5553	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine 10V, Negative-QTOF	splash10-00di-0090000000-02bae7cef7868fbcc856	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine 20V, Negative-QTOF	splash10-00di-2390000000-e00504191338fceb8629	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine 40V, Negative-QTOF	splash10-001i-9700000000-e7571c570dc4cc1bda5a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

164154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine (HMDB0248906)

MOL for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

3D MOL for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

3D SDF for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

3D-SDF for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

PDB for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

3D PDB for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

SMILES for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

INCHI for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

Structure for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

3D Structure for HMDB0248906 (N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra