Showing Compound Card for 2-AMINO-6-BUTYLPYRIDINE (CDB005996)

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Record Information
Version1.0
Created at2020-04-27 17:18:35 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB005996
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-AMINO-6-BUTYLPYRIDINE
Description2-Amino-6-butylpyridine belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. 6-Butylpyridin-2-amine is a very strong basic compound (based on its pKa). 6-Butylpyridin-2-amine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H14N2
Average Molecular Weight150.23
Monoisotopic Molecular Weight150.1157
IUPAC Name6-butylpyridin-2-amine
Traditional Name6-butylpyridin-2-amine
CAS Registry Number95337-74-9
SMILES
CCCCC1=NC(N)=CC=C1
InChI Identifier
InChI=1S/C9H14N2/c1-2-3-5-8-6-4-7-9(10)11-8/h4,6-7H,2-3,5H2,1H3,(H2,10,11)
InChI KeyDYUWACXYDOBYEN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassAminopyridines and derivatives
Direct ParentAminopyridines and derivatives
Alternative Parents
Substituents
  • Aminopyridine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP2.71ALOGPS
logP2.24ChemAxon
logS-0.9ALOGPS
pKa (Strongest Basic)7.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.34 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15486326
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13398306
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available