Showing Compound Card for 4-amino-5-butyl-pyridine (CDB005581)

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Record Information
Version1.0
Created at2020-04-27 16:34:53 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005581
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-amino-5-butyl-pyridine
Description4-Amino-5-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. 3-Amino-6-butyl-pyridine is a weakly basic compound. 4-Amino-5-butyl-pyridine is one of several structural isomers of aminobutylpyridine which is substituted by one butyl and one amino group at different positions. 4-Amino-5-butyl-pyridine is an alkylated derivative of aminopyridine. Butylaminopyridines are found in marijuana smoke ( Ref:DOI ). 4-Amino-5-butyl-pyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H17N
Average Molecular Weight163.26
Monoisotopic Molecular Weight163.1361
IUPAC Name4-methyl-3-pentylpyridine
Traditional Name4-methyl-3-pentylpyridine
CAS Registry NumberNot Available
SMILES
CCCCCC1=C(C)C=CN=C1
InChI Identifier
InChI=1S/C11H17N/c1-3-4-5-6-11-9-12-8-7-10(11)2/h7-9H,3-6H2,1-2H3
InChI KeyZITQEYJHBDBSFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
logP3.87ALOGPS
logP3.56ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)6.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.39 m³·mol⁻¹ChemAxon
Polarizability20.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130279260
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available