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Showing Compound N-Methylputrescine (FDB023211)

Record Information
Version1.0
Creation date2011-09-21 00:26:23 UTC
Update date2025-11-19 02:43:29 UTC
Primary IDFDB023211
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number14475-60-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
N-methyl-1,4-Butanediaminehmdb
N-methylbutane-1,4-diaminehmdb
N1-methyl-1,4-Butanediaminehmdb
Predicted Properties
PropertyValueSource
Water Solubility274 g/LALOGPS
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
Chemical FormulaC5H14N2
IUPAC name(4-aminobutyl)(methyl)amine
InChI IdentifierInChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
InChI KeyRMIVMBYMDISYFZ-UHFFFAOYSA-N
Isomeric SMILESCNCCCCN
Average Molecular Weight102.1781
Monoisotopic Molecular Weight102.115698458
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
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
ChemSpider ID388845
ChEMBL IDNot Available
KEGG Compound IDC02723
Pubchem Compound ID439791
Pubchem Substance IDNot Available
ChEBI ID17166
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03661
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID40435
KNApSAcK IDC00034611
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference