Showing Compound Card for 4-(Methylamino)pyridine (CDB005471)

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Record Information
Version1.0
Created at2020-04-27 16:23:54 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005471
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-(Methylamino)pyridine
Description4-(Methylamino)pyridine or 4-Methylaminopyridine, also known as 4-mAMP, 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. 4-Methylaminopyridine is one of several isomers of methylaminopyridine wherein the methylamino group is attached at different positions around the pyridine ring relative to the pyridinyl nitrogen. 4-(Methylamino)pyridine is a weakly basic compound that is soluble in water, acetone, ethanol and benzene. It is employed as efficient nucleophilic catalyst during the preparation of ultra-high surface area emulsion templated porous polymers. 4-(Methylamino)pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-mAMPMeSH
4-MethylaminopyridineMeSH
Chemical FormulaC6H8N2
Average Molecular Weight108.14
Monoisotopic Molecular Weight108.0687
IUPAC NameN-(1,4-dihydropyridin-4-ylidene)methanamine
Traditional NameN-(1H-pyridin-4-ylidene)methanamine
CAS Registry Number1121-58-0
SMILES
CN=C1C=CNC=C1
InChI Identifier
InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)
InChI KeyLSCYTCMNCWMCQE-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
  • Secondary aliphatic/aromatic amine
  • Aminopyridine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP0.32ALOGPS
logP0.51ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)16.02ChemAxon
pKa (Strongest Basic)10.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.57 m³·mol⁻¹ChemAxon
Polarizability11.79 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-MS4-(Methylamino)pyridine, 1 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 ID109718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123098
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available