Diallylamine (CED0015863)

Record Information

Version

1.0

Creation Date

2016-05-19 03:09:43 UTC

Update Date

2026-08-23 05:04:12 UTC

Accession Number

CHEM009699

Identification

Common Name

Diallylamine

Class

Small Molecule

Description

Diallylamine is an organic compound with the chemical formula C6H11N and an average molecular weight of 97.16 g/mol. Diallylamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance is associated with 11 recorded sources across various sectors. In the realm of electrical and electronic equipment, it is found in or released from antennas, electric hearing aids, electric switches, power cables, and fixed capacitors and their manufacture. Within the building and construction sector, it is linked to stairs, ramps, and ladders. Additionally, diallylamine is identified in household cleaning and consumer products, specifically in bleaching agents and cigar cigarettes. In the context of food, food processing and cookware, it is released from fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₁N

Average Molecular Mass

97.161 g/mol

Monoisotopic Mass

97.089 g/mol

CAS Registry Number

124-02-7

IUPAC Name

bis(prop-2-en-1-yl)amine

Traditional Name

diallylamine

SMILES

C=CCNCC=C

InChI Identifier

InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2

InChI Key

DYUWTXWIYMHBQS-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	4.97 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.27	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.02 m³·mol⁻¹	ChemAxon
Polarizability	11.81 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9000000000-67bf144743af7ca56966	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-5c6b1acc4643f0babfcf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-a5f327f59b3b39455af7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-251bcae9cbbe1efc5dd6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-253da86c4409a9129d2e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-9000000000-6388701565627ffaca2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-9000000000-102af361ddec1c291a6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9000000000-7a68c164d0eed7953db6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-9b985a9da4593ef74c9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-5512d202a477704b3531	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-c0cf99a16787217e64fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-ddd3f2e6524432b500f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9000000000-a89a9824a27e992326b0	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
677.0	Log mg/kg	[380:1200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
498	Ladders	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Peroxisomal N(1)-acetyl-spermine/spermidine oxidase	Q8C0L6	Mus musculus	Predicted (SEA)	0.155698
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q9BQT8	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Seed linoleate 9S-lipoxygenase	P24095	Glycine max	Predicted (SEA)	5.13805
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	5167.01
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	70.0643
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	78.6277
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH1B	P00325	Humans	Predicted (SEA)	14.0129
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7621.44
Click to view 3D structure	Fatty acid synthase	P12276	Gallus gallus	Predicted (SEA)	7.08428
Click to view 3D structure	Alcohol dehydrogenase 1C	P00326	Humans	Predicted (SEA)	32.541
Click to view 3D structure	Alcohol dehydrogenase 1A	P07327	Humans	Predicted (SEA)	99.8027
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic	Q9XFS9	Arabidopsis thaliana	Predicted (SEA)	14.7135
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Q55663	Synechocystis sp. (strain PCC 6803 / Kazusa)	Predicted (SEA)	14.7135
Click to view 3D structure	Dihydropyrimidine dehydrogenase [NADP(+)]	Q12882	Humans	Predicted (SEA)	104.162
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7704.04
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7767.72
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7767.56
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	7774.18
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	7769.82
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	7776.83
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	7773.56
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7778.77
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7779.86
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7780.1
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	7747.48