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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:04:30 UTC

Update Date

2021-09-26 23:15:25 UTC

HMDB ID

HMDB0258472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine

Description

N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine, also known as 2-(2,6-diethylphenylamino)-2-imidazolidine or ST 91, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2,6-diethylphenyl)-4,5-dihydro-1h-imidazol-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine 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

HMDB0258472
     RDKit          3D
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.6875    2.7982   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    2.6375    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    1.4100    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.5535    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.4078    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.8528    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9666    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -2.2888    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.6329   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.1712    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0076   -0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.0640   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.6967   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.3172   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.1390   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.0138   -1.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    2.9000   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    3.6985   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.8612   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    3.5338    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    2.6093   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.5533    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.4942    3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.7611    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -3.0365    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.2601    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.2239   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -3.2321   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.6833   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.0656   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.9101   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.4050    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.7442    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.4952   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.5051   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10  3  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
M  END

  Mrv1652309112122042D          

 16 17  0  0  0  0            999 V2000
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.5678    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC(CC)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16)

> <INCHI_KEY>
IALHTUPVRAQZFI-UHFFFAOYSA-N

> <FORMULA>
C13H19N3

> <MOLECULAR_WEIGHT>
217.316

> <EXACT_MASS>
217.157897624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.48401364976677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.1929794596666663

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.055957949233866

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
68.7636

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258472
     RDKit          3D
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.6875    2.7982   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    2.6375    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    1.4100    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.5535    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.4078    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.8528    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9666    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -2.2888    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.6329   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.1712    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0076   -0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.0640   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.6967   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.3172   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.1390   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.0138   -1.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    2.9000   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    3.6985   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.8612   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    3.5338    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    2.6093   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.5533    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.4942    3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.7611    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -3.0365    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.2601    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.2239   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -3.2321   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.6833   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.0656   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.9101   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.4050    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.7442    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.4952   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.5051   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10  3  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  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      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.136   5.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.469   3.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.803   4.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.803   5.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.469   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.469   1.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.803   1.195   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.802   3.505   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.802   1.965   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.556   1.060   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.032  -0.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.572  -0.405   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.048   1.060   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0258472
HETATM    1  C1  UNL     1      -1.687   2.798  -1.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.676   2.637   0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.993   1.410   0.786  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.685   1.553   1.993  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.006   0.408   2.685  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.670  -0.853   2.229  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.994  -0.967   1.048  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.613  -2.289   0.528  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.558  -2.633  -0.615  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.646   0.171   0.311  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.077   0.008  -0.902  1.00  0.00           N  
HETATM   12  C11 UNL     1       1.510  -0.064  -0.800  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.268   0.697  -0.079  1.00  0.00           N  
HETATM   14  C12 UNL     1       3.672   0.317  -0.238  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.513  -1.139  -0.699  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.310  -1.014  -1.496  1.00  0.00           N  
HETATM   17  H1  UNL     1      -2.688   2.900  -0.582  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.485   3.698  -1.701  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.739   1.861  -1.673  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.777   3.534   0.692  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.312   2.609  -0.465  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.951   2.553   2.353  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.547   0.494   3.629  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.930  -1.761   2.786  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.759  -3.036   1.317  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.445  -2.260   0.182  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.425  -3.224  -0.216  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.040  -3.232  -1.369  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.954  -1.683  -1.048  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.374  -0.066  -1.846  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.061   0.910  -1.097  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.250   0.405   0.682  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.323  -1.744   0.237  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.379  -1.495  -1.264  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.077  -1.505  -2.377  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4   10
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8   10   10
CONECT    8    9   25   26
CONECT    9   27   28   29
CONECT   10   11
CONECT   11   12   30
CONECT   12   13   13   16
CONECT   13   14
CONECT   14   15   31   32
CONECT   15   16   33   34
CONECT   16   35
END

HMDB0258472
     RDKit          3D
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.6875    2.7982   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    2.6375    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    1.4100    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.5535    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.4078    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.8528    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9666    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -2.2888    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.6329   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    0.1712    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0076   -0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.0640   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.6967   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.3172   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.1390   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.0138   -1.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    2.9000   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    3.6985   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.8612   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    3.5338    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    2.6093   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.5533    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.4942    3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.7611    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -3.0365    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.2601    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.2239   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -3.2321   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.6833   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.0656   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.9101   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.4050    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.7442    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.4952   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.5051   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10  3  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,6-Diethylphenylamino)-2-imidazolidine	HMDB
2-(2,6-Diethylphenylamino)-2-imidazolidine hydrochloride	HMDB
2-(2,6-Diethylphenylamino)-2-imidazolidine monohydrochloride	HMDB
2-(2,6-Diethylphenylamino)-2-imidazolidine nitrate	HMDB
ST 91	HMDB
ST-91	MeSH

Chemical Formula

C₁₃H₁₉N₃

Average Molecular Weight

217.316

Monoisotopic Molecular Weight

217.157897624

IUPAC Name

N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine

Traditional Name

N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine

CAS Registry Number

Not Available

SMILES

CCC1=CC=CC(CC)=C1NC1=NCCN1

InChI Identifier

InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16)

InChI Key

IALHTUPVRAQZFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
2-imidazoline
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.11	ALOGPS
logP	3.19	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.76 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	2	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]+	148.048	30932474
DeepCCS	[M-H]-	145.69	30932474
DeepCCS	[M-2H]-	180.657	30932474
DeepCCS	[M+Na]+	155.451	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	155.9	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine	CCC1=CC=CC(CC)=C1NC1=NCCN1	2764.6	Standard polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine	CCC1=CC=CC(CC)=C1NC1=NCCN1	2055.0	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine	CCC1=CC=CC(CC)=C1NC1=NCCN1	2066.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C	2110.3	Semi standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C	1900.2	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C	3855.5	Standard polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2	CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C	2155.3	Semi standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2	CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C	2002.2	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2	CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C	3338.3	Standard polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C)[Si](C)(C)C	2075.2	Semi standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C)[Si](C)(C)C	2042.2	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C)[Si](C)(C)C	2932.2	Standard polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C(C)(C)C	2273.2	Semi standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C(C)(C)C	2126.9	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1)[Si](C)(C)C(C)(C)C	3913.1	Standard polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2	CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C(C)(C)C	2346.3	Semi standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2	CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C(C)(C)C	2201.1	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2	CCC1=CC=CC(CC)=C1NC1=NCCN1[Si](C)(C)C(C)(C)C	3467.8	Standard polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2441.9	Semi standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2419.4	Standard non polar	33892256
N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C1=NCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3043.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr2-2930000000-9b5cdd951ffc60648b44	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

19638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20864

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-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine (HMDB0258472)

MOL for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

3D MOL for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

3D SDF for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

3D-SDF for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

PDB for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

3D PDB for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

SMILES for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

INCHI for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

Structure for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

3D Structure for HMDB0258472 (N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra