ContaminantDB: n-Propylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:35:23 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004126

Identification

Common Name

n-Propylamine

Class

Small Molecule

Description

A member of the class of alkylamines that is propane substituted by an amino group at C-1.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminopropane	ChEBI
1-Propanamine	ChEBI
mono-N-Propylamine	ChEBI
N-Propylamine	ChEBI
(C10-C16) Alkylalkoxypropyleneamine	HMDB
(C10-C16)Alkylalkoxypropyleneamine	HMDB
(C12-C18) Alkylalkoxypropyleneamine	HMDB
(C12-C18)Alkyl alkoxypropylene amine	HMDB
(C14-C18)Alkylalkoxypropyleneamine	HMDB
(C16-C22)Alkyl alkoxypropyleneamine	HMDB
(C6-C12) Alkylalkoxypropyleneamine	HMDB
(C6-C12)Alkylalkoxypropyleneamine	HMDB
1-Propanamine, 3-(C10-16-alkyloxy) derivs.	HMDB
1-Propanamine, 3-(C12-18-alkyloxy) derivs.	HMDB
1-Propanamine, 3-(C14-18-alkyloxy) derivs.	HMDB
1-Propanamine, 3-(C16-22-alkyloxy) derivs.	HMDB
1-Propanamine, 3-(C6-12-alkyloxy) derivs.	HMDB
3-AMINOPROPYL	HMDB
AYE	HMDB
Monopropylamine	HMDB
N-C3H7NH2	HMDB
N-Propyl amine	HMDB
Propan-1-amine	HMDB
Propanamine	HMDB
Propanamine, 9ci	HMDB
Propyl amines	HMDB
Propylamine	HMDB
1-Propylamine	ChEBI

Chemical Formula

C₃H₉N

Average Molecular Mass

59.110 g/mol

Monoisotopic Mass

59.073 g/mol

CAS Registry Number

107-10-8

IUPAC Name

propan-1-amine

Traditional Name

propylamine

SMILES

CCCN

InChI Identifier

InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3

InChI Key

WGYKZJWCGVVSQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkylamines (CHEBI:39870 )
a small molecule (CPD-9379 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	233 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.25	ChemAxon
logS	0.59	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	19.19 m³·mol⁻¹	ChemAxon
Polarizability	7.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-96cb2505cd21b3a75c29	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-bb0aa95bee8cd8b30da7	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-022i-2900000000-c5bf9a3e8bb25d196316	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-96cb2505cd21b3a75c29	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-bb0aa95bee8cd8b30da7	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-022i-2900000000-c5bf9a3e8bb25d196316	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-fd629ad7e8c23037f24b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-9000000000-f6c4653205d65172ca96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-6386256d6d1b2a6c3a54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a3840972d58a44efa303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-b0527f7b8fd7f086fe41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-46515ed43fbec1a4d9fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-535a73f4c967437f51aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-12b588010b7079d36b5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-21e3530cf7626d95820c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6440e000b91b88a69970	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-d9608e4725a25c2900a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-d9608e4725a25c2900a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-228cb230fd864e72f640	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-0efdb6162d132f562f4f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum