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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-10-09 08:40:47 UTC

Update Date

2019-10-04 15:56:30 UTC

HMDB ID

HMDB0168957

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Allylamine

Description

Allylamine, also known as 3-aminopropylene or prop-2-en-1-amine, is classified as a monoalkylamine. Monoalkylamines are organic compounds containing an primary aliphatic amine group. Allylamine is soluble (in water) and a very strong basic compound (based on its pKa). Allylamine is a colorless liquid and is the simplest stable unsaturated amine. Allylamine is used to make pharmaceuticals and other chemicals. Allylamine, like other allyl derivatives is a lachrymator and skin irritant.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3 Aminopropylene	HMDB
3-Aminopropylene	HMDB

Chemical Formula

C₃H₇N

Average Molecular Weight

57.0944

Monoisotopic Molecular Weight

57.057849229

IUPAC Name

prop-2-en-1-amine

Traditional Name

allylamine

CAS Registry Number

Not Available

SMILES

NCC=C

InChI Identifier

InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2

InChI Key

VVJKKWFAADXIJK-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0168957)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.43	ALOGPS
logP	0.11	ChemAxon
logS	0.33	ALOGPS
pKa (Strongest Basic)	9.66	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	19.08 m³·mol⁻¹	ChemAxon
Polarizability	6.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	117.518	30932474
DeepCCS	[M-H]-	115.7	30932474
DeepCCS	[M-2H]-	151.011	30932474
DeepCCS	[M+Na]+	124.636	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allylamine	NCC=C	871.8	Standard polar	33892256
Allylamine	NCC=C	461.6	Standard non polar	33892256
Allylamine	NCC=C	477.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allylamine,1TMS,isomer #1	C=CCN[Si](C)(C)C	779.7	Semi standard non polar	33892256
Allylamine,1TMS,isomer #1	C=CCN[Si](C)(C)C	782.1	Standard non polar	33892256
Allylamine,1TMS,isomer #1	C=CCN[Si](C)(C)C	895.8	Standard polar	33892256
Allylamine,2TMS,isomer #1	C=CCN([Si](C)(C)C)[Si](C)(C)C	1027.5	Semi standard non polar	33892256
Allylamine,2TMS,isomer #1	C=CCN([Si](C)(C)C)[Si](C)(C)C	1020.2	Standard non polar	33892256
Allylamine,2TMS,isomer #1	C=CCN([Si](C)(C)C)[Si](C)(C)C	1013.4	Standard polar	33892256
Allylamine,1TBDMS,isomer #1	C=CCN[Si](C)(C)C(C)(C)C	1015.1	Semi standard non polar	33892256
Allylamine,1TBDMS,isomer #1	C=CCN[Si](C)(C)C(C)(C)C	1010.1	Standard non polar	33892256
Allylamine,1TBDMS,isomer #1	C=CCN[Si](C)(C)C(C)(C)C	1097.0	Standard polar	33892256
Allylamine,2TBDMS,isomer #1	C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1436.5	Semi standard non polar	33892256
Allylamine,2TBDMS,isomer #1	C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1425.8	Standard non polar	33892256
Allylamine,2TBDMS,isomer #1	C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1283.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Allylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9000000000-dd492b721e40168bc349	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 10V, Positive-QTOF	splash10-0a4l-9000000000-54471765cf13b330b048	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 20V, Positive-QTOF	splash10-0006-9000000000-e9f3bc826fff1fc8b8a8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 40V, Positive-QTOF	splash10-0006-9000000000-15d9a173fc408a654564	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 10V, Negative-QTOF	splash10-0a4i-9000000000-1a01e5e42908866128e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 20V, Negative-QTOF	splash10-0a4i-9000000000-0c28c6b8a62cce081f63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 40V, Negative-QTOF	splash10-000i-9000000000-9b9377cebd65e342f888	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 10V, Positive-QTOF	splash10-0006-9000000000-b5541f0be053a5c615f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 20V, Positive-QTOF	splash10-0006-9000000000-5a0f73206eec5978645d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 40V, Positive-QTOF	splash10-0006-9000000000-08e13551cdf4703e3339	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 10V, Negative-QTOF	splash10-0a4i-9000000000-6476eb1ab37f3ee1988b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 20V, Negative-QTOF	splash10-0a4i-9000000000-6476eb1ab37f3ee1988b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allylamine 40V, Negative-QTOF	splash10-0a4r-9000000000-77c6c57ba68ee0e0bd8a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13835977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allylamine

METLIN ID

Not Available

PubChem Compound

7853

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Allylamine (HMDB0168957)

MOL for HMDB0168957 (Allylamine)

3D MOL for HMDB0168957 (Allylamine)

3D SDF for HMDB0168957 (Allylamine)

3D-SDF for HMDB0168957 (Allylamine)

PDB for HMDB0168957 (Allylamine)

3D PDB for HMDB0168957 (Allylamine)

SMILES for HMDB0168957 (Allylamine)

INCHI for HMDB0168957 (Allylamine)

Structure for HMDB0168957 (Allylamine)

3D Structure for HMDB0168957 (Allylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra