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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:11:08 UTC

Update Date

2021-09-26 23:13:32 UTC

HMDB ID

HMDB0257280

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

Description

N-(4-{[4-(propan-2-yloxy)phenyl]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine 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 N-(4-{[4-(propan-2-yloxy)phenyl]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-[(4-propan-2-yloxyphenyl)methyl]phenyl]-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-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-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

HMDB0257280
     RDKit          3D
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.5393   -2.6617   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986   -1.2407   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.6919   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -0.4477   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    0.2074   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.1866    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.8829    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6210    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.3438    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.5592    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.7713    2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    0.0639    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.1264    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.6051    1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.5108    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.5008    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.2596   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -1.2247   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -1.5593   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.9168    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5234   -1.1863    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856    0.5670   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    0.8108   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1598   -2.4455   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    0.9815   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    2.2356   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    2.2269   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.9875   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112120112D          

 23 25  0  0  0  0            999 V2000
   -4.3935    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 11  1  0  0  0  0
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 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257280

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)

> <INCHI_KEY>
GYYRMJMXXLJZAB-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O

> <MOLECULAR_WEIGHT>
309.413

> <EXACT_MASS>
309.184112373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.799326045622834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[4-(propan-2-yloxy)phenyl]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.9845050916666653

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.455957033667422

> <JCHEM_POLAR_SURFACE_AREA>
45.65

> <JCHEM_REFRACTIVITY>
94.847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(4-isopropoxyphenyl)methyl]phenyl}-4,5-dihydro-1H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257280
     RDKit          3D
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.5393   -2.6617   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986   -1.2407   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.6919   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -0.4477   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    0.2074   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.1866    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.8829    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6210    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.3438    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.5592    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.7713    2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    0.0639    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.1264    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.6051    1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.5108    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.5008    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.2596   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -1.2247   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -1.5593   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.9168    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.6198    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9032    2.2269   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  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      -8.201   5.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.868   6.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.534   5.815   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.868   8.125   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.534   8.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.534  10.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.200  11.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.867  10.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.867   8.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.200   8.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.533  11.205   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.134  11.205   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.468  10.435   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.134   8.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.802   8.125   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.048   5.680   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.032   4.215   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.556   5.680   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0257280
HETATM    1  C1  UNL     1      -5.539  -2.662  -1.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.599  -1.241  -1.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.968  -0.692  -1.475  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.568  -0.448  -1.554  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.598   0.207  -0.827  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.483   0.187   0.540  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.464   0.883   1.190  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.529   1.621   0.497  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.468   2.344   1.211  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.754   1.559   1.418  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.994   0.771   2.519  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.185   0.064   2.624  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.152   0.126   1.643  1.00  0.00           C  
HETATM   14  N1  UNL     1       4.369  -0.605   1.765  1.00  0.00           N  
HETATM   15  C13 UNL     1       5.346  -0.511   0.722  1.00  0.00           C  
HETATM   16  N2  UNL     1       6.065   0.501   0.438  1.00  0.00           N  
HETATM   17  C14 UNL     1       6.950   0.260  -0.676  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.918  -1.225  -0.842  1.00  0.00           C  
HETATM   19  N3  UNL     1       5.657  -1.559  -0.163  1.00  0.00           N  
HETATM   20  C16 UNL     1       2.908   0.917   0.542  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.724   1.620   0.439  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.651   1.637  -0.877  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.652   0.955  -1.540  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.621  -2.718  -2.247  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.414  -2.925  -2.215  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.418  -3.418  -0.829  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.636  -1.352   0.038  1.00  0.00           H  
HETATM   28  H5  UNL     1      -7.099   0.354  -1.199  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.092  -0.877  -2.580  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.723  -1.302  -0.972  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.210  -0.390   1.110  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.436   0.821   2.263  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.804   2.685   2.235  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.176   3.295   0.697  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.222   0.737   3.275  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.312  -0.541   3.521  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.523  -1.186   2.599  1.00  0.00           H  
HETATM   38  H15 UNL     1       7.986   0.567  -0.376  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.628   0.811  -1.586  1.00  0.00           H  
HETATM   40  H17 UNL     1       6.899  -1.570  -1.888  1.00  0.00           H  
HETATM   41  H18 UNL     1       7.784  -1.687  -0.334  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.160  -2.445  -0.375  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.661   0.981  -0.248  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.574   2.236  -0.456  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.903   2.227  -1.419  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.721   0.987  -2.622  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5
CONECT    5    6    6   23
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   22
CONECT    9   10   33   34
CONECT   10   11   11   21
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   20
CONECT   14   15   37
CONECT   15   16   16   19
CONECT   16   17
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   42
CONECT   20   21   21   43
CONECT   21   44
CONECT   22   23   23   45
CONECT   23   46
END

HMDB0257280
     RDKit          3D
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.5393   -2.6617   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986   -1.2407   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.6919   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -0.4477   -1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977    0.2074   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.1866    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.8829    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.6210    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.3438    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.5592    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    0.7713    2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    0.0639    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.1264    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.6051    1.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.5108    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.5008    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.2596   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -1.2247   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -1.5593   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.9168    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.6198    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    1.6371   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.9549   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -2.7177   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136   -2.9246   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -3.4176   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362   -1.3523    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995    0.3539   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -0.8767   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7232   -1.3016   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.3896    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.8208    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    2.6848    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    3.2945    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.7369    3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.5412    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.1863    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856    0.5670   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284    0.8108   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -1.5697   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844   -1.6870   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598   -2.4455   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    0.9815   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    2.2356   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    2.2269   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.9875   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 21 10  1  0
 19 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-(4-(4-Isopropoxybenzyl)-phenylamino) imidazoline)	MeSH

Chemical Formula

C₁₉H₂₃N₃O

Average Molecular Weight

309.413

Monoisotopic Molecular Weight

309.184112373

IUPAC Name

N-(4-{[4-(propan-2-yloxy)phenyl]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine

Traditional Name

N-{4-[(4-isopropoxyphenyl)methyl]phenyl}-4,5-dihydro-1H-imidazol-2-amine

CAS Registry Number

Not Available

SMILES

CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3)C=C2)C=C1

InChI Identifier

InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)

InChI Key

GYYRMJMXXLJZAB-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
Phenoxy compound
Aniline or substituted anilines
Phenol ether
Alkyl aryl ether
2-imidazoline
Guanidine
Ether
Azacycle
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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)

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	3.71	ALOGPS
logP	3.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.85 m³·mol⁻¹	ChemAxon
Polarizability	35.8 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]+	178.617	30932474
DeepCCS	[M-H]-	176.259	30932474
DeepCCS	[M-2H]-	209.213	30932474
DeepCCS	[M+Na]+	184.711	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.8	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3)C=C2)C=C1	3577.7	Standard polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3)C=C2)C=C1	2716.9	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3)C=C2)C=C1	3000.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3)[Si](C)(C)C)C=C2)C=C1	2839.3	Semi standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3)[Si](C)(C)C)C=C2)C=C1	2551.6	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3)[Si](C)(C)C)C=C2)C=C1	4675.7	Standard polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3[Si](C)(C)C)C=C2)C=C1	2993.0	Semi standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3[Si](C)(C)C)C=C2)C=C1	2617.4	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TMS,isomer #2	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3[Si](C)(C)C)C=C2)C=C1	4232.7	Standard polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	2749.2	Semi standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	2663.5	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,2TMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3[Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3794.4	Standard polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3091.6	Semi standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)C=C2)C=C1	2763.0	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4695.4	Standard polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3[Si](C)(C)C(C)(C)C)C=C2)C=C1	3274.6	Semi standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3[Si](C)(C)C(C)(C)C)C=C2)C=C1	2787.1	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,1TBDMS,isomer #2	CC(C)OC1=CC=C(CC2=CC=C(NC3=NCCN3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4301.3	Standard polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3184.1	Semi standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	2984.6	Standard non polar	33892256
N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine,2TBDMS,isomer #1	CC(C)OC1=CC=C(CC2=CC=C(N(C3=NCCN3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3853.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1590000000-a28b13719d38d8c8c4c4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-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

8015362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (HMDB0257280)

MOL for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

3D MOL for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

3D SDF for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

3D-SDF for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

PDB for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

3D PDB for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

SMILES for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

INCHI for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

Structure for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

3D Structure for HMDB0257280 (N-[4-[(4-Propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra