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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:10 UTC

Update Date

2022-03-07 02:52:15 UTC

HMDB ID

HMDB0029707

Secondary Accession Numbers

HMDB29707

Metabolite Identification

Common Name

2-Amino-3,4-dimethylimidazo[4,5-f]quinoline

Description

2-Amino-3,4-dimethylimidazo[4,5-f]quinoline belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline has been detected, but not quantified in, fishes. This could make 2-amino-3,4-dimethylimidazo[4,5-F]quinoline a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline.

Structure

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

HMDB0029707
     RDKit          3D
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline
 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.3064   -2.5327   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.4933   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.8040   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -0.8572    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -1.2066    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.2857    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.0256    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3950    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.4542    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.8168    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.9918    0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8052    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    2.8121    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.4866   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.1369   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.1803   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -3.4979   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.8508    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.2984   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.8306   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -0.6365    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.7503    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    2.4110    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    3.3706   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    3.0238    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.0158    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.3099   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.5936    0.1169 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
  9  4  1  0
 16 10  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 13 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
M  END


  Mrv0541 02241218512D          

 16 18  0  0  0  0            999 V2000
    1.6994   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029707

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)

> <INCHI_KEY>
GMGWMIJIGUYNAY-UHFFFAOYSA-N

> <FORMULA>
C12H12N4

> <MOLECULAR_WEIGHT>
212.2505

> <EXACT_MASS>
212.106196404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.290720789025016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.009580160333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.975540802278499

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
63.0014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylimidazo[4,5-f]quinolin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029707
     RDKit          3D
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline
 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.3064   -2.5327   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.4933   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.8040   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -0.8572    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -1.2066    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.2857    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.0256    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3950    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.4542    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.8168    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.9918    0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8052    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    2.8121    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.4866   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.1369   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.1803   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -3.4979   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.8508    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.2984   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.8306   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -0.6365    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.7503    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    2.4110    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    3.3706   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    3.0238    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.0158    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.3099   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.5936    0.1169 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
  9  4  1  0
 16 10  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 13 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.172  -2.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.662  -1.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.603  -2.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.906  -2.417   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.963  -3.474   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.474  -3.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.777  -1.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.568  -0.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.208  -0.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.360  -0.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.777   0.755   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.267   0.755   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.001   1.510   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.360   1.963   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.812   3.474   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11    2   10   13                                                  
CONECT   12   13                                                            
CONECT   13   11   12   15                                                  
CONECT   14   10   15                                                       
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0029707
HETATM    1  C1  UNL     1      -1.306  -2.533  -0.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.279  -1.493  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.055  -1.804  -0.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.042  -0.857   0.013  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.340  -1.207   0.046  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.327  -0.286   0.225  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.987   1.026   0.376  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.647   1.395   0.344  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.645   0.454   0.161  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.314   0.817   0.128  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.327   1.992   0.243  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.653   1.805   0.138  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.678   2.812   0.208  1.00  0.00           N  
HETATM   14  N4  UNL     1      -1.834   0.487  -0.044  1.00  0.00           N  
HETATM   15  C11 UNL     1      -3.143  -0.137  -0.205  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.656  -0.180  -0.060  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.833  -3.498  -0.769  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.767  -2.851   0.575  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.051  -2.298  -1.176  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.398  -2.831  -0.283  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.344  -0.636   0.240  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.777   1.750   0.518  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.361   2.411   0.459  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.920   3.371  -0.656  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.199   3.024   1.065  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.291  -1.016   0.420  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.377  -0.310  -1.296  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.923   0.594   0.117  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10
CONECT   10   11   16   16
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   24   25
CONECT   14   15   16
CONECT   15   26   27   28
END

HMDB0029707
     RDKit          3D
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline
 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.3064   -2.5327   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.4933   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.8040   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -0.8572    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -1.2066    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.2857    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.0256    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3950    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.4542    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.8168    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.9918    0.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8052    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    2.8121    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.4866   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.1369   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -0.1803   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -3.4979   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.8508    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.2984   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.8306   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -0.6365    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.7503    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    2.4110    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    3.3706   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    3.0238    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.0158    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.3099   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.5936    0.1169 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
  9  4  1  0
 16 10  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 13 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-amino-3,4-dimethylimidazo[4,5-F]Quinoline	KEGG
2-amino-3,4-Dimethyl-3H-imidazo(4,5-F)quinoline	HMDB
2-amino-3,4-Dimethyl-3H-imidazo[4,5-F]quinoline	HMDB
2-amino-3,4-dimethylimidazo(4,5-F)Quinoline	HMDB
3,4-Dimethyl-3H-imidazo(4,5-F)quinolin-2-amine	HMDB
3,4-Dimethyl-3H-imidazo[4,5-F]quinolin-2-amine	HMDB
Me iq	HMDB
Me-iq	HMDB
MELQ	HMDB
Methyl iq	HMDB
Methyl-iq	HMDB
MeIQ	MeSH

Chemical Formula

C₁₂H₁₂N₄

Average Molecular Weight

212.2505

Monoisotopic Molecular Weight

212.106196404

IUPAC Name

3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine

Traditional Name

3,4-dimethylimidazo[4,5-f]quinolin-2-amine

CAS Registry Number

77094-11-2

SMILES

CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1

InChI Identifier

InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)

InChI Key

GMGWMIJIGUYNAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Benzimidazole
Benzenoid
Pyridine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aminoquinoline (CHEBI:82338 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029707)
Cytoplasm (HMDB: HMDB0029707)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029707)

Source

Endogenous

Endogenous (HMDB: HMDB0029707)

Animal

Animal (HMDB: HMDB0029707)

Exogenous

Food

Food (HMDB: HMDB0029707)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	296 - 298 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.98	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.01	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.73 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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
DarkChem	[M+H]+	147.657	31661259
DarkChem	[M-H]-	147.921	31661259
DeepCCS	[M+H]+	145.621	30932474
DeepCCS	[M-H]-	143.226	30932474
DeepCCS	[M-2H]-	176.527	30932474
DeepCCS	[M+Na]+	151.549	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline	CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1	3069.4	Standard polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline	CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1	2219.7	Standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline	CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1	2541.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,1TMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N[Si](C)(C)C)=N2	2489.3	Semi standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,1TMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N[Si](C)(C)C)=N2	2190.7	Standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,2TMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2445.1	Semi standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,2TMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N([Si](C)(C)C)[Si](C)(C)C)=N2	2324.6	Standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,1TBDMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N[Si](C)(C)C(C)(C)C)=N2	2706.5	Semi standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,1TBDMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N[Si](C)(C)C(C)(C)C)=N2	2376.4	Standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,2TBDMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2814.1	Semi standard non polar	33892256
2-Amino-3,4-dimethylimidazo[4,5-f]quinoline,2TBDMS,isomer #1	CC1=CC2=NC=CC=C2C2=C1N(C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2748.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline EI-B (Non-derivatized)	splash10-03di-8940000000-aa185a7a78736c9c93d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline EI-B (Non-derivatized)	splash10-03di-8940000000-aa185a7a78736c9c93d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-03l9-0910000000-df19e2fcb04b0299ccb7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 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 - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 10V, Positive-QTOF	splash10-03di-0090000000-7040271398e092c0becf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 20V, Positive-QTOF	splash10-03di-0390000000-79d6efa585c549f92128	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 40V, Positive-QTOF	splash10-053u-1900000000-3817a0a0d58ab2931b96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 10V, Negative-QTOF	splash10-03di-0090000000-01e73483fd6f3ca9c6ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 20V, Negative-QTOF	splash10-03di-0390000000-c3dd4473325a998efc92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 40V, Negative-QTOF	splash10-0006-9500000000-4306a91f098eb14303b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 10V, Positive-QTOF	splash10-03di-0090000000-1dfee5e411b2b34a5d9a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 20V, Positive-QTOF	splash10-03di-0090000000-cbc31b7954c2ba94f60c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 40V, Positive-QTOF	splash10-000y-0900000000-9089f9322a70e66a5678	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 10V, Negative-QTOF	splash10-03di-0090000000-ee82da60aca6a97631ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 20V, Negative-QTOF	splash10-03di-0090000000-ee82da60aca6a97631ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline 40V, Negative-QTOF	splash10-01q9-0930000000-f34176bd56f58234bf5a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB000901

KNApSAcK ID

Not Available

Chemspider ID

56075

KEGG Compound ID

C19254

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62274

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline (HMDB0029707)

MOL for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

3D MOL for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

3D SDF for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

3D-SDF for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

PDB for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

3D PDB for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

SMILES for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

INCHI for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

Structure for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

3D Structure for HMDB0029707 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra