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Showing NP-Card for N-Methylcyclohexaneethaneamine (NP0138811)

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Record Information
Version1.0
Created at2022-06-29 19:18:09 UTC
Updated at2022-06-29 19:18:10 UTC
NP-MRD IDNP0138811
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylcyclohexaneethaneamine
Description62141-38-2 Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on 62141-38-2.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138811 (N-Methylcyclohexaneethaneamine)


  Mrv1652306292221182D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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   -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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
Download

3D MOL for NP0138811 (N-Methylcyclohexaneethaneamine)

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4656    0.4450   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.3507    0.9211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.5749    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -0.5250    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.2101    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.0851    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313    0.9804   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.0270   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -1.2092   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -1.3659    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.3184   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.3078   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.4951   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -0.5160    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    1.5743    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.6626    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376   -0.6783   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.4856    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.0934    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.1083   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    1.9663    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    1.9760   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.5639    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -0.1778   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    0.6020   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.1108   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.1778   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.5885    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -2.2837    0.5744 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  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for NP0138811 (N-Methylcyclohexaneethaneamine)


  Mrv1652306292221182D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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   -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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N/c1-10-8-7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3

> <INCHI_KEY>
KCYFTGSOYOWCJF-UHFFFAOYSA-N

> <FORMULA>
C9H19N

> <MOLECULAR_WEIGHT>
141.258

> <EXACT_MASS>
141.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.579663319259584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-cyclohexylethyl)(methyl)amine

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.2880197316666657

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.52707092786697

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
45.1164

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-cyclohexylethyl)(methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138811 (N-Methylcyclohexaneethaneamine)

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PDB for NP0138811 (N-Methylcyclohexaneethaneamine)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0138811 (N-Methylcyclohexaneethaneamine)
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SMILES for NP0138811 (N-Methylcyclohexaneethaneamine)
CNCCC1CCCCC1
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INCHI for NP0138811 (N-Methylcyclohexaneethaneamine)
InChI=1S/C9H19N/c1-10-8-7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H19N
Average Mass141.2580 Da
Monoisotopic Mass141.15175 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number62141-38-2
SMILES
CNCCC1CCCCC1
InChI Identifier
InChI=1S/C9H19N/c1-10-8-7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3
InChI KeyKCYFTGSOYOWCJF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentDialkylamines  
Alternative Parents
Substituents
  • Secondary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39990  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43930  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available