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Showing NP-Card for 2-Cyclohexylethylamine (NP0078197)

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Record Information
Version2.0
Created at2022-04-28 23:18:57 UTC
Updated at2022-04-28 23:18:57 UTC
NP-MRD IDNP0078197
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Cyclohexylethylamine
Description2-Cyclohexylethanamine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 2-Cyclohexylethylamine is found in Acacia rigidula Benth. and Vachellia rigidula. 2-Cyclohexylethanamine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0078197 (2-Cyclohexylethylamine)


  Mrv1533004241520212D          

  9  9  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
   -0.0000    0.0000    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
    0.7145    1.2375    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0078197 (2-Cyclohexylethylamine)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7166   -0.4399    0.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    0.2721    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.6719   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.0133   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.0427   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.9529   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    0.4845   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.4308    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    0.6205    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.7084   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    0.2035    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.1355   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.5959    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -1.5898    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.9823   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.8057   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.8213   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -2.0730   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.5658   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -1.3368    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.7003   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    0.5411    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    2.0188    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    2.1051   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    1.3710    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.0869    1.7147 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  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

3D SDF for NP0078197 (2-Cyclohexylethylamine)


  Mrv1533004241520212D          

  9  9  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
   -0.0000    0.0000    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
    0.7145    1.2375    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N/c9-7-6-8-4-2-1-3-5-8/h8H,1-7,9H2

> <INCHI_KEY>
HFACYWDPMNWMIW-UHFFFAOYSA-N

> <FORMULA>
C8H17N

> <MOLECULAR_WEIGHT>
127.231

> <EXACT_MASS>
127.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.458172629680835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyclohexylethan-1-amine

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.8554393379999996

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.197313658390167

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexaneethanamine (9CI)

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0078197 (2-Cyclohexylethylamine)

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PDB for NP0078197 (2-Cyclohexylethylamine)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0078197 (2-Cyclohexylethylamine)
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SMILES for NP0078197 (2-Cyclohexylethylamine)
NCCC1CCCCC1
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INCHI for NP0078197 (2-Cyclohexylethylamine)
InChI=1S/C8H17N/c9-7-6-8-4-2-1-3-5-8/h8H,1-7,9H2
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Synonyms
ValueSource
2-Cyclohexyl-ethylamineChEMBL
Chemical FormulaC8H17N
Average Mass127.2310 Da
Monoisotopic Mass127.13610 Da
IUPAC Name2-cyclohexylethan-1-amine
Traditional Namecyclohexaneethanamine (9CI)
CAS Registry NumberNot Available
SMILES
NCCC1CCCCC1
InChI Identifier
InChI=1S/C8H17N/c9-7-6-8-4-2-1-3-5-8/h8H,1-7,9H2
InChI KeyHFACYWDPMNWMIW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acacia rigidula Benth.Plant
Vachellia rigidulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentMonoalkylamines  
Alternative Parents
Substituents
  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.59ALOGPS
logP1.86ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.34 m³·mol⁻¹ChemAxon
Polarizability16.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20509  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available