Showing metabocard for N-Methylputrescine (BMDB0003661)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:05:47 UTC
Update Date2020-04-22 15:12:38 UTC
BMDB IDBMDB0003661
Secondary Accession Numbers
  • BMDB03661
Metabolite Identification
Common NameN-Methylputrescine
DescriptionN-Methylputrescine belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. N-Methylputrescine is a very strong basic compound (based on its pKa). N-Methylputrescine exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Amino-4-methylaminobutaneHMDB
N-Methyl-1,4-butanediamineHMDB
N-Methyl-1,4-diaminobutaneHMDB
N-Methylbutane-1,4-diamineHMDB
N-MethylputresciniumHMDB
N1-Methyl-1,4-butanediamineHMDB
Chemical FormulaC5H14N2
Average Molecular Weight102.1781
Monoisotopic Molecular Weight102.115698458
IUPAC Name(4-aminobutyl)(methyl)amine
Traditional NameN-methylputrescine
CAS Registry Number14475-60-6
SMILES
CNCCCCN
InChI Identifier
InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
InChI KeyRMIVMBYMDISYFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.051Not Available
Predicted Properties
PropertyValueSource
logP-0.46ALOGPS
logP-0.41ChemAxon
logS0.43ALOGPS
pKa (Strongest Basic)10.71ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.15 m³·mol⁻¹ChemAxon
Polarizability13.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003661
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023211
KNApSAcK IDC00034611
Chemspider ID388845
KEGG Compound IDC02723
BioCyc IDCPD-394
BiGG ID40435
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439791
PDB IDNot Available
ChEBI ID17166
References
Synthesis ReferenceDudley, H. W.; Thorpe, W. V. Synthesis of N-methylputrescine and of putrescine. Biochemical Journal (1925), 19 845-9.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available