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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:25:15 UTC

Update Date

2021-09-26 23:05:08 UTC

HMDB ID

HMDB0252507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline

Description

4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline, also known as rosaniline or c.i. basic violet 14, free base, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 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

HMDB0252507
     RDKit          3D
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.9758   -2.4004    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -1.0876    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.1194    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.1655    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    0.1438   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    1.4247   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7873   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    2.9695   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    3.7960   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    5.0292   -0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    3.4060    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    2.2161    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.0510   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -1.9799   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -3.1023   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.3342   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -4.4753   -1.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -2.3837    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.2739    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    1.3823    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.3972    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.1337    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.0861    1.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4692    5.9218   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    4.9787    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    4.0192    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.9791    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.8189   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -3.8254   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -5.1632   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -4.6063   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.5393    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.5449    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    2.3474    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.3065    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473    1.0018    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112112252D          

 23 25  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C=CC1=N)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3

> <INCHI_KEY>
YDCMWLQSPFTWCS-UHFFFAOYSA-N

> <FORMULA>
C20H19N3

> <MOLECULAR_WEIGHT>
301.393

> <EXACT_MASS>
301.157897624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.546120127610976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.209912169

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.275834239331042

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
120.31120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252507
     RDKit          3D
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.9758   -2.4004    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -1.0876    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.1194    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.1655    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    0.1438   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    1.4247   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7873   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    2.9695   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    3.7960   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    5.0292   -0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    3.4060    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    2.2161    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.0510   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -1.9799   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -3.1023   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.3342   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -4.4753   -1.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -2.3837    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.2739    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    1.3823    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.3972    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.1337    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.0861    1.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -2.2383    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -2.8890   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -3.0442    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.0701    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.1550   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    3.3002   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    5.9218   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    4.9787    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    4.0192    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.9791    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8856   -3.8254   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -5.1632   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -4.6063   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.5393    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.5449    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    2.3474    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.3065    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473    1.0018    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 16 17  1  0
 16 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22  2  1  0
 12  6  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  7 28  1  0
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 10 30  1  0
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 17 36  1  0
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 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9                                                            
CONECT   13    5   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0252507
HETATM    1  C1  UNL     1       3.976  -2.400   0.762  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.259  -1.088   0.692  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.962  -1.119   0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.236   0.165   0.314  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.020   0.144  -0.020  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.758   1.425  -0.084  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.439   1.787  -1.215  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.156   2.969  -1.241  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.193   3.796  -0.129  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.919   5.029  -0.116  1.00  0.00           N  
HETATM   11  C10 UNL     1      -1.501   3.406   0.989  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.777   2.216   1.021  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.776  -1.051  -0.387  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.405  -1.980  -1.314  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.198  -3.102  -1.555  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.384  -3.334  -0.883  1.00  0.00           C  
HETATM   17  N2  UNL     1      -3.181  -4.475  -1.133  1.00  0.00           N  
HETATM   18  C16 UNL     1      -2.750  -2.384   0.055  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.975  -1.274   0.301  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.984   1.382   0.576  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.290   1.397   0.882  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.005   0.134   0.955  1.00  0.00           C  
HETATM   23  N3  UNL     1       5.278   0.086   1.252  1.00  0.00           N  
HETATM   24  H1  UNL     1       5.050  -2.238   0.968  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.924  -2.889  -0.230  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.470  -3.044   1.481  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.470  -2.070   0.220  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.434   1.155  -2.122  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.716   3.300  -2.127  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.469   5.922  -0.409  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.912   4.979   0.200  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.493   4.019   1.900  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.271   1.979   1.952  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.518  -1.819  -1.873  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.886  -3.825  -2.292  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.324  -5.163  -0.384  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.609  -4.606  -2.056  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.676  -2.539   0.598  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.294  -0.545   1.047  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.512   2.347   0.512  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.835   2.307   1.077  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.747   1.002   1.428  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4   27
CONECT    4    5    5   20
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   11
CONECT   10   30   31
CONECT   11   12   12   32
CONECT   12   33
CONECT   13   14   14   19
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   18
CONECT   17   36   37
CONECT   18   19   19   38
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   22   41
CONECT   22   23   23
CONECT   23   42
END

HMDB0252507
     RDKit          3D
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.9758   -2.4004    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -1.0876    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.1194    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.1655    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    0.1438   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    1.4247   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7873   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    2.9695   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    3.7960   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    5.0292   -0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    3.4060    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    2.2161    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.0510   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -1.9799   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -3.1023   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.3342   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -4.4753   -1.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -2.3837    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.2739    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    1.3823    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.3972    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.1337    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.0861    1.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -2.2383    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -2.8890   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -3.0442    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.0701    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.1550   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    3.3002   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    5.9218   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    4.9787    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    4.0192    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.9791    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.8189   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -3.8254   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -5.1632   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -4.6063   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.5393    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -0.5449    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    2.3474    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.3065    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473    1.0018    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22  2  1  0
 12  6  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-4,4'-((4-imino-2,5-cyclohexadien-1-ylidene)methylene)dianiline	HMDB
4-((4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1- ylidene)methyl)-O-toluidine	HMDB
C.I. basic violet 14, free base	HMDB
C.I. solvent red 41	HMDB
Basic fuchsin	HMDB
Basic magenta	HMDB
Basic violet 14	HMDB
Magenta BPC	HMDB
Magenta base	HMDB
Rosaniline	HMDB
Rosaniline base	HMDB
Rosaniline dodecyl salt	HMDB
Rosaniline hydrochloride	HMDB
Rosaniline monohydrochloride	HMDB
Solvent red 41	HMDB

Chemical Formula

C₂₀H₁₉N₃

Average Molecular Weight

301.393

Monoisotopic Molecular Weight

301.157897624

IUPAC Name

4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

Traditional Name

4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

CAS Registry Number

Not Available

SMILES

CC1=CC(C=CC1=N)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3

InChI Key

YDCMWLQSPFTWCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Aniline or substituted anilines
Ketimine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Imine
Carbonyl group
Amine
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	3.42	ALOGPS
logP	3.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	10.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.31 m³·mol⁻¹	ChemAxon
Polarizability	34.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.064	30932474
DeepCCS	[M-H]-	177.706	30932474
DeepCCS	[M-2H]-	211.892	30932474
DeepCCS	[M+Na]+	187.119	30932474
AllCCS	[M+H]+	175.0	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	179.0	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline	CC1=CC(C=CC1=N)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1	4797.7	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline	CC1=CC(C=CC1=N)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1	3231.3	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline	CC1=CC(C=CC1=N)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1	3542.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TMS,isomer #1	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N	3637.7	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TMS,isomer #1	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N	3083.6	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TMS,isomer #1	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N	4790.6	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N[Si](C)(C)C	3417.3	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N[Si](C)(C)C	3029.8	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N[Si](C)(C)C	4643.0	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N	3840.9	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N	3180.0	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N	4377.2	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	3637.7	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	3111.5	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	4583.3	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3563.2	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3199.6	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	4286.7	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	3816.9	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	3197.2	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	4179.7	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3719.5	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3337.8	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	4080.5	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3513.8	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3185.8	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	4149.6	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	3753.1	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	3261.3	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N	4012.0	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3701.2	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3283.6	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3979.0	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,5TMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3675.9	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,5TMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3294.3	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,5TMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=CC1=N[Si](C)(C)C	3861.1	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	3879.1	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	3292.6	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4796.3	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	3662.5	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	3186.2	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,1TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4630.7	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4319.0	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	3553.8	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4454.2	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4063.6	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	3507.8	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4523.0	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4030.9	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	3547.5	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,2TBDMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4343.5	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4406.5	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	3760.6	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4321.8	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4366.7	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	3847.5	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4251.1	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4122.6	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	3744.6	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,3TBDMS,isomer #3	CC1=CC(=C(C2=CC=C(N)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4248.6	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4421.5	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	3994.7	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N	4194.5	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4440.2	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	3985.9	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,4TBDMS,isomer #2	CC1=CC(=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4183.9	Standard polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,5TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4515.9	Semi standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,5TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4180.0	Standard non polar	33892256
4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline,5TBDMS,isomer #1	CC1=CC(=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=CC1=N[Si](C)(C)C(C)(C)C	4103.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg1-1592000000-a1b8d661caaefbb45289	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 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 - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 10V, Positive-QTOF	splash10-0udi-0009000000-6ad63d70071e29a3b0d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 20V, Positive-QTOF	splash10-0udi-0229000000-f5b10fb155f5b5112b86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 40V, Positive-QTOF	splash10-0pdj-5891000000-d2733d824fa03c48259d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 10V, Negative-QTOF	splash10-0udi-0009000000-db8e128eacec75adabc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 20V, Negative-QTOF	splash10-0udi-0029000000-5db881061ae2e1470d7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline 40V, Negative-QTOF	splash10-008a-0090000000-124cf9b76fdc21aebb64	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

10618802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12448

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 4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline (HMDB0252507)

MOL for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

3D MOL for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

3D SDF for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

3D-SDF for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

PDB for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

3D PDB for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

SMILES for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

INCHI for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

Structure for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

3D Structure for HMDB0252507 (4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra