N-Methyl-1,3-propanediamine (CED0026758)

Record Information

Version

1.0

Creation Date

2026-04-03 07:26:22 UTC

Update Date

2026-08-22 15:41:38 UTC

Accession Number

CHEM062704

Identification

Common Name

N-Methyl-1,3-propanediamine

Class

Small Molecule

Description

N-Methyl-1,3-propanediamine (C4H12N2) is an organic nitrogen compound with an average molecular weight of 88.15 g/mol. N-Methyl-1,3-propanediamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This compound is found in or released from four recorded sources. Within electrical and electronic equipment, it is associated with radio transmission systems and gas filled discharge tubes with solid cathode. Additionally, it is found in household items such as coins and in building and construction materials, specifically roofs.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₁₂N₂

Average Molecular Mass

88.154 g/mol

Monoisotopic Mass

88.100 g/mol

CAS Registry Number

6291-84-5

IUPAC Name

(3-aminopropyl)(methyl)amine

Traditional Name

1,3-propanediamine, N-methyl-

SMILES

CNCCCN

InChI Identifier

InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3

InChI Key

QHJABUZHRJTCAR-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
Primary amine
Primary aliphatic amine
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	461 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	-0.93	ChemAxon
logS	0.72	ALOGPS
pKa (Strongest Basic)	10.65	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.51 m³·mol⁻¹	ChemAxon
Polarizability	11.11 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

Not Available

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
894.0	Log mg/kg	[500:1600]	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
499	Roofs	Building & Construction	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
571	Coins	Household items	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
630	Toys	Recreation & sports surfaces	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	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	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	30.984
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	65.549
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	46.9431
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	43.8291
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	51.8476
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	60.9559
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	2.33548
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	267.646
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	0.155698
Click to view 3D structure	Spermine synthase	Q3SZA5	Bos taurus	Predicted (SEA)	0.0778492
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q8BZ09	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	1.63483
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	2.64687
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	169.478
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	2826.24
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	5.13805
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	2874.5
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	5255.52
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	1667.37
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	2515.62
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	948.437
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3496.44
Click to view 3D structure	Putative amino acid permease/transporter	D5FGE8	Trypanosoma cruzi	Predicted (SEA)	24.9118
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3381.23