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Showing metabocard for Dicyclohexylamine (HMDB0251214)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:32:41 UTC
Update Date2021-09-26 23:03:05 UTC
HMDB IDHMDB0251214
Secondary Accession NumbersNone
Metabolite Identification
Common NameDicyclohexylamine
DescriptionDICYCLOHEXYLAMINE, also known as dicyclohexylammonium, belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. DICYCLOHEXYLAMINE exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on DICYCLOHEXYLAMINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dicyclohexylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dicyclohexylamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251214 (Dicyclohexylamine)

Structure #1
  Mrv0541 02241207182D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251214 (Dicyclohexylamine)

HMDB0251214
     RDKit          3D
Dicyclohexylamine
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.4660    0.7512   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    0.9845    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.9892    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.4401    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.7274    1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -0.1045    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.0030    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.8772    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    0.5319   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    1.1830   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.2091   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.0395   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.6415   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    1.5135   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.8427   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    2.0019    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    0.1996    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.2557    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.7029    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.9972    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -1.7025    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.8403    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -2.0737    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.7961    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -1.1513    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.5859   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    0.4972   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    1.1463    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.5042   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.0790   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.6649   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.8151   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.9684   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -2.1638   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.3214   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -0.7889   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
M  END
Download

3D SDF for HMDB0251214 (Dicyclohexylamine)

Structure #1
  Mrv0541 02241207182D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251214

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCC(CC1)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2

> <INCHI_KEY>
XBPCUCUWBYBCDP-UHFFFAOYSA-N

> <FORMULA>
C12H23N

> <MOLECULAR_WEIGHT>
181.3177

> <EXACT_MASS>
181.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.417577416003155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexylcyclohexanamine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.4056625916666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.115091839796627

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.7218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicha

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251214 (Dicyclohexylamine)

HMDB0251214
     RDKit          3D
Dicyclohexylamine
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.4660    0.7512   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    0.9845    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.9892    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -0.4401    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.7274    1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -0.1045    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.0030    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.8772    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    0.5319   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    1.1830   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.2091   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.0395   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.6415   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    1.5135   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.8427   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    2.0019    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    0.1996    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.2557    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.7029    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.9972    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -1.7025    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.8403    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -2.0737    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.7961    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -1.1513    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.5859   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    0.4972   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    1.1463    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.5042   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    2.0790   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.6649   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.8151   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.9684   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -2.1638   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.3214   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -0.7889   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
M  END
Download

PDB for HMDB0251214 (Dicyclohexylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   13                                                  
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0251214 (Dicyclohexylamine)

COMPND    HMDB0251214
HETATM    1  C1  UNL     1      -3.466   0.751  -0.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.252   0.985   0.776  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.721   0.989   0.940  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.266  -0.440   0.719  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.012  -0.727   1.187  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.180  -0.104   0.752  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.400  -1.003   1.072  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.485  -0.877   0.061  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.687   0.532  -0.426  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.444   1.183  -0.910  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.268   0.209  -0.710  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.677  -1.040  -0.576  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.052  -0.642  -1.025  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.864   1.513  -1.244  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.541   0.843  -0.977  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.641   2.002   1.064  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.706   0.200   1.395  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.509   1.256   1.980  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.369   1.703   0.187  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.967  -0.997   1.484  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.197  -1.702   1.487  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.441   0.840   1.299  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.073  -2.074   1.070  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.749  -0.796   2.101  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.440  -1.151   0.589  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.351  -1.586  -0.763  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.425   0.497  -1.262  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.163   1.146   0.366  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.484   1.504  -1.974  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.178   2.079  -0.293  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.358  -0.665  -1.346  1.00  0.00           H  
HETATM   32  H19 UNL     1       0.403   0.815  -1.074  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.003  -0.968  -1.420  1.00  0.00           H  
HETATM   34  H21 UNL     1      -1.751  -2.164  -0.390  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.829  -1.321  -0.598  1.00  0.00           H  
HETATM   36  H23 UNL     1      -3.125  -0.789  -2.131  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   12   20
CONECT    5    6   21
CONECT    6    7   11   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
CONECT   12   13   33   34
CONECT   13   35   36
END
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SMILES for HMDB0251214 (Dicyclohexylamine)

C1CCC(CC1)NC1CCCCC1
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INCHI for HMDB0251214 (Dicyclohexylamine)

InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-CyclohexylcyclohexanamineKegg
Cyclohexanamine, N-cyclohexyl-, sulfate (1:1)MeSH
Dicyclohexylamine hydrochlorideMeSH
Dicyclohexylamine nitrateMeSH
Dicyclohexylamine nitriteMeSH
Dicyclohexylamine phosphate (3:1)MeSH
Dicyclohexylamine sulfateMeSH
Dicyclohexylamine sulfate (1:1)MeSH
DicyclohexylammoniumMeSH
Chemical FormulaC12H23N
Average Molecular Weight181.3177
Monoisotopic Molecular Weight181.183049741
IUPAC NameN-cyclohexylcyclohexanamine
Traditional Namedicha
CAS Registry NumberNot Available
SMILES
C1CCC(CC1)NC1CCCCC1
InChI Identifier
InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2
InChI KeyXBPCUCUWBYBCDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.16ALOGPS
logP3.41ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)11.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.72 m³·mol⁻¹ChemAxon
Polarizability23.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.3230932474
DeepCCS[M-H]-146.49530932474
DeepCCS[M-2H]-182.79230932474
DeepCCS[M+Na]+158.32930932474
AllCCS[M+H]+147.332859911
AllCCS[M+H-H2O]+143.332859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-146.932859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DicyclohexylamineC1CCC(CC1)NC1CCCCC11657.3Standard polar33892256
DicyclohexylamineC1CCC(CC1)NC1CCCCC11432.2Standard non polar33892256
DicyclohexylamineC1CCC(CC1)NC1CCCCC11424.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dicyclohexylamine,1TMS,isomer #1C[Si](C)(C)N(C1CCCCC1)C1CCCCC11631.7Semi standard non polar33892256
Dicyclohexylamine,1TMS,isomer #1C[Si](C)(C)N(C1CCCCC1)C1CCCCC11626.6Standard non polar33892256
Dicyclohexylamine,1TMS,isomer #1C[Si](C)(C)N(C1CCCCC1)C1CCCCC12011.9Standard polar33892256
Dicyclohexylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCCCC1)C1CCCCC11859.6Semi standard non polar33892256
Dicyclohexylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCCCC1)C1CCCCC11819.8Standard non polar33892256
Dicyclohexylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCCCC1)C1CCCCC12191.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dicyclohexylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-7900000000-1722741651fa1a1977892021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicyclohexylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-8900000000-ab8b6f8f2c6611dd497f2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 10V, Positive-QTOFsplash10-001i-1900000000-4938d59c90786c6925fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 20V, Positive-QTOFsplash10-001i-6900000000-e62b97bb9ee22b58f1082016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 40V, Positive-QTOFsplash10-001l-9100000000-05c6595ed898ec87e2852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 10V, Negative-QTOFsplash10-001i-0900000000-eb2228acb39d9c9eebdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 20V, Negative-QTOFsplash10-001i-1900000000-55f40e2e81ac2f31b2b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 40V, Negative-QTOFsplash10-000t-9400000000-f7a3ca78803b343d3ecc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 10V, Positive-QTOFsplash10-001i-0900000000-ac8ad0faca347c227fc92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 20V, Positive-QTOFsplash10-001j-9300000000-ecb0969d9244471e1f8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 40V, Positive-QTOFsplash10-053r-9100000000-24ebc31d6c628a8e91d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 10V, Negative-QTOFsplash10-001i-0900000000-01055865ae43f25c83db2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 20V, Negative-QTOFsplash10-001i-0900000000-93251987437f5d4dd60d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexylamine 40V, Negative-QTOFsplash10-0002-9000000000-8eaf71d76d422f759cb52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7301
KEGG Compound IDC14686
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7582
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1236461
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]