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Showing NP-Card for Hexylamine (NP0050692)

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Record Information
Version2.0
Created at2022-04-27 22:02:10 UTC
Updated at2022-04-27 22:02:10 UTC
NP-MRD IDNP0050692
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexylamine
DescriptionHexylamine, also known as mono-N-hexylamine or 1-aminohexane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. A 6-carbon primary aliphatic amine. Hexylamine is a very strong basic compound (based on its pKa). Hexylamine is an ammoniacal, fishy, and musty tasting compound. Hexylamine is found in Apis cerana, Arum maculatum , Helleborus foetidus and Mercurialis perennis . Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050692 (Hexylamine)


  Mrv0541 05061306272D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0050692 (Hexylamine)

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3D SDF for NP0050692 (Hexylamine)

  Mrv0541 05061306272D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3

> <INCHI_KEY>
BMVXCPBXGZKUPN-UHFFFAOYSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.19

> <EXACT_MASS>
101.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.727416072078244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-1-amine

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.5875774793333335

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497412250748

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
32.9944

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexylamine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050692 (Hexylamine)
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PDB for NP0050692 (Hexylamine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0050692 (Hexylamine)
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SMILES for NP0050692 (Hexylamine)
CCCCCCN
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INCHI for NP0050692 (Hexylamine)
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
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Synonyms
ValueSource
1-AminohexaneChEBI
mono-N-HexylamineChEBI
N-HexylamineChEBI
1-HexanamineKegg
1-HexylamineHMDB
Hexan-1-amineHMDB
Hexyl amine-1HMDB
HexylamineChEBI
Hexylamine hydrobromideMeSH
Hexylamine hydrochlorideMeSH
Chemical FormulaC6H15N
Average Mass101.1900 Da
Monoisotopic Mass101.12045 Da
IUPAC Namehexan-1-amine
Traditional Namehexylamine
CAS Registry NumberNot Available
SMILES
CCCCCCN
InChI Identifier
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
InChI KeyBMVXCPBXGZKUPN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Arum maculatumPlant
Helleborus foetidusPlant
Mercurialis perennisPlant
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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.98ALOGPS
logP1.59ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.99 m³·mol⁻¹ChemAxon
Polarizability13.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032323  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009573  
KNApSAcK IDC00001413  
Chemspider ID7811  
KEGG Compound IDC08306  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexylamine  
METLIN IDNot Available
PubChem Compound8102  
PDB IDNot Available
ChEBI ID5712  
Good Scents IDNot Available
References
General ReferencesNot Available