Record Information
Version1.0
Creation date2010-04-08 22:06:01 UTC
Update date2019-11-26 02:59:41 UTC
Primary IDFDB003929
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDi-N-propylamine
DescriptionDi-n-propylamine is a member of the class of compounds known as dialkylamines. Dialkylamines are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Di-n-propylamine is soluble (in water) and a very strong basic compound (based on its pKa). Di-n-propylamine can be found in a number of food items such as wild celery, orange bell pepper, yellow bell pepper, and pepper (c. annuum), which makes di-n-propylamine a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(n-C3H7)2NHbiospider
1-Propanamine, N-propyl-biospider
Di-n-propylaminebiospider
Dipropyl-aminebiospider
Dipropylaminebiospider
Dipropylamine [UN2383] [Flammable liquid]biospider
DNPAbiospider
N-dipropylaminebiospider
N-Propyl-1-propanaminebiospider
N-propyl-propylaminebiospider
N-propylpropan-1-aminebiospider
N,n-dipropylaminebiospider
Predicted Properties
PropertyValueSource
Water Solubility44.4 g/LALOGPS
logP1.74ALOGPS
logP1.57ChemAxon
logS-0.36ALOGPS
pKa (Strongest Basic)10.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.24 m³·mol⁻¹ChemAxon
Polarizability13.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H15N
IUPAC namedipropylamine
InChI IdentifierInChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3
InChI KeyWEHWNAOGRSTTBQ-UHFFFAOYSA-N
Isomeric SMILESCCCNCCC
Average Molecular Weight101.19
Monoisotopic Molecular Weight101.120449485
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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-63 oC
Boiling PointNot Available
Experimental Water Solubility35.1 mg/mL at 25 oCKUHNE,R et al. (1995)
Experimental logP1.67HANSCH,C ET AL. (1995)
Experimental pKa11
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-7f0a4a5d4735643d0f62Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-9400000000-0c67795ff6a383272f3aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a2b04d5295f61be514ceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-91636c95c30b4b732ea3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-c5dc678fa963a5fc2401Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-97c279a150bbea2c4f44Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-6131433f095d7fb3a320Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9600000000-96c7e0bf3a855a70c264Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-f02ab0295e11860bcdd2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-45f4c25bccec6fb7d21cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-30b689988db36b917f41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-bd6e96750d6379311ee3Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8902
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDI-N-PROPYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).