Showing Compound Card for 2-Amino-3-butyl-pyridine (CDB005579)

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Record Information
Version1.0
Created at2020-04-27 16:34:41 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005579
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Amino-3-butyl-pyridine
Description2-Amino-3-butyl-pyridine 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. Pyridines are compounds containing a pyridine ring, which is a six-member aromatic heterocycle, that consists of one nitrogen atom and five carbon atoms. 2-Amino-3-butyl-pyridine is a weakly basic compound. 2-Amino-3-butyl-pyridine is one of several structural isomers of aminobutylpyridine which is substituted by one butyl and one amino group at different positions. 2-Amino-3-butyl-pyridine is an alkylated derivative of aminopyridine. Aminobutylpyridines are found in marijuana smoke ( Ref:DOI ). 2-Amino-3-butyl-pyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H14N2
Average Molecular Weight150.23
Monoisotopic Molecular Weight150.1157
IUPAC Name3-butylpyridin-2-amine
Traditional Name3-butylpyridin-2-amine
CAS Registry NumberNot Available
SMILES
CCCCC1=C(N)N=CC=C1
InChI Identifier
InChI=1S/C9H14N2/c1-2-3-5-8-6-4-7-11-9(8)10/h4,6-7H,2-3,5H2,1H3,(H2,10,11)
InChI KeyTUQWHXBPLNZJJY-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
logP2.34ALOGPS
logP2.37ChemAxon
logS-0.89ALOGPS
pKa (Strongest Basic)7.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.76 m³·mol⁻¹ChemAxon
Polarizability17.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Amino-3-butyl-pyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Amino-3-butyl-pyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID13904635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18940796
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available