Showing Compound Card for N-Methylputrescine (CDB005288)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (2) Show 4 proteinsXML
Record Information
Version1.0
Created at2020-04-17 19:28:09 UTC
Updated at2020-11-18 16:39:40 UTC
CannabisDB IDCDB005288
Secondary Accession NumbersNot Available
Cannabis Compound 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). An N-monosubstituted putrescine where the N-substituent is methyl. N-Methylputrescine exists in all living organisms, ranging from bacteria to humans. N-Methylputrescine is expected to be in Cannabis as all living plants are known to produce and metabolize it.
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 Weight102.18
Monoisotopic Molecular Weight102.1157
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
Disposition

Source:

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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSN-Methylputrescine, 3 TMS, GC-MS Spectrumsplash10-05i0-1900000000-611dec3293e5092fcc13Spectrum
GC-MSN-Methylputrescine, non-derivatized, GC-MS Spectrumsplash10-05i0-1900000000-611dec3293e5092fcc13Spectrum
GC-MSN-Methylputrescine, non-derivatized, GC-MS Spectrumsplash10-05i0-1900000000-611dec3293e5092fcc13Spectrum
Predicted GC-MSN-Methylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-17d5623d1dd5dc38bdfeSpectrum
Predicted GC-MSN-Methylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-2900000000-b1aef2556bf106e8878a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-3900000000-280be8062e4e850294642020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udi-4900000000-27a40b8b0bc2f355ca6c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0udr-7900000000-5745b4982338078e3e6e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-0uki-9500000000-f2c98b93ed164139aaf82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0fe0-9300000000-c70a92917801dfa9b9442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0079-9200000000-88e4a5f15bce37370f382020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0079-9100000000-d0b92e199bbeb93e19f22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00dr-9000000000-5ebbf2ae7f352f43be4f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00dr-9000000000-0d6037e1a0bc35af13842020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00dr-9000000000-f3dbac9f67fb540ba1022020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00dr-9000000000-5b45f22a09525a0538eb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00dr-9000000000-ee0020efe444b664566a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00dr-9000000000-57c2a3856c1ddefa14032020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00di-9000000000-77a7b30d15c2273de3ff2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-00di-9000000000-9513f55842604fb1550a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-00di-9000000000-d4410de8da9a29a3e9232020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 7V, positivesplash10-000i-9000000000-50dd10d55b53bfaa8c432020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-9500000000-118703080159cff02d982015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi9-9100000000-96dc6cdcb55fdb839e852015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-e19b9027d46da50ac4062015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-77c0c0de26c9beba29ff2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-263082eee53d13da3cf12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059x-9000000000-e798fd30dd01862c30c12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-cb1f89e0456bf50d18a02021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Membrane primary amine oxidaseAOC317q21Q16853 details
Retina-specific copper amine oxidaseAOC217q21O75106 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Membrane primary amine oxidaseAOC317q21Q16853 details
Retina-specific copper amine oxidaseAOC217q21O75106 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0003661
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
General ReferencesNot Available

Enzymes

Enzyme Details
1. Membrane primary amine oxidase
General function:
Involved in copper ion binding
Specific function:
Cell adhesion protein that participates in lymphocyte recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin-independent fashion. Has a monoamine oxidase activity. May play a role in adipogenesis.
Gene Name:
AOC3
Uniprot ID:
Q16853
Molecular weight:
84621.27
Enzyme Details
2. Retina-specific copper amine oxidase
General function:
Involved in copper ion binding
Specific function:
Has a monoamine oxidase activity with substrate specificity for 2-phenylethylamine and tryptamine. May play a role in adipogenesis. May be a critical modulator of signal transmission in retina.
Gene Name:
AOC2
Uniprot ID:
O75106
Molecular weight:
80515.11