Showing Compound Card for 2-Amino-4-butylpyridine (CDB005997)

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Record Information
Version1.0
Created at2020-04-27 17:18:41 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB005997
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Amino-4-butylpyridine
Description2-Amino-4-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. 2-Amino-4-butylpyridine is a very strong basic compound (based on its pKa). 2-Amino-4-butylpyridine 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 Name4-butyl-1,2-dihydropyridin-2-imine
Traditional Name4-butyl-1H-pyridin-2-imine
CAS Registry NumberNot Available
SMILES
CCCCC1=CC(=N)NC=C1
InChI Identifier
InChI=1S/C9H14N2/c1-2-3-4-8-5-6-11-9(10)7-8/h5-7H,2-4H2,1H3,(H2,10,11)
InChI KeyTXPVAHIXJWBDFC-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
logP2.21ALOGPS
logP1.72ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area35.88 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.6 m³·mol⁻¹ChemAxon
Polarizability17.85 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 ID8996025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10820723
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available