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Dimethylaminoethyl Chloride Hydrochloride

CAS: 4584-46-7 | C4H11Cl2N

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 4584-46-7
Molecular Formula: C4H11Cl2N
Molecular Weight: 144.04500000000002 g/mol

Names and Synonyms:

Dimethylaminoethyl Chloride Hydrochloride
2-Chloro-N,N-dimethylethan-1-amine hydrochloride
2-Chloro-N,N-dimethylethane amine hydrochloride
β-Chloroethyl-N,N-dimethylamine hydrochloride
N-(2-Chloroethyl)-N,N-dimethylamine hydrochloride
1-Chloro-2-dimethylaminoethane monohydrochloride
N,N-Dimethyl-2-chloroethanamine hydrochloride
1-(Dimethylamino)-2-chloroethane hydrochloride
1-Chloro-2-N,N-dimethylaminoethane hydrochloride
2-Chloroethyl-N,N-dimethylamine hydrochloride
N,N-Dimethyl-2-chloroethylamine hydrochloride
N-(2-Chloroethyl)dimethylamine hydrochloride
2-(N,N-Dimethylamino)ethyl chloride hydrochloride
2-(Dimethylamino)chloroethane hydrochloride
2-Chloroethyldimethylammonium chloride
N-(2-Chloroethyl)-N,N-dimethylammonium chloride
2-Chloroethyldimethylamine monohydrochloride
(2-Chloroethyl)dimethylamine hydrochloride
Chloroethyldimethylamine hydrochloride
β-Dimethylaminoethyl chloride hydrochloride
2-Chloro-N,N-dimethylethanamine hydrochloride
2-(Dimethylamino)ethyl chloride hydrochloride
Dimethylaminoethyl chloride hydrochloride
1-Chloro-2-(dimethylamino)ethane hydrochloride
Chloro(dimethylamino)ethane hydrochloride
2-Chloro-N,N-dimethylethylamine hydrochloride
N,N-Dimethyl-N-(2-chloroethyl)amine hydrochloride
(β-Chloroethyl)dimethylamine-hydrochloride
Ethanamine, 2-chloro-N,N-dimethyl-, hydrochloride
Ethylamine, 2-chloro-N,N-dimethyl-, hydrochloride
Ethanamine, 2-chloro-N,N-dimethyl-, hydrochloride (1:1)

Identifiers:

SMILES:
CN(C)CCCl.Cl
InChI:
InChI=1S/C4H10ClN.ClH/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 144.04500000000002 g/mol RDKit

Physical Properties

Property Value Source
molecular_mass 144.05 g/mol Legacy Database
cas-canonical-smile Cl.ClCCN(C)C None Legacy Database
cas-inchi InChI=1S/C4H10ClN.ClH/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H None Legacy Database
cas-inchi-key InChIKey=LQLJZSJKRYTKTP-UHFFFAOYSA-N None Legacy Database
cas-melting-point 201 °C None Legacy Database
cas-name Dimethylaminoethyl chloride hydrochloride None Legacy Database
LogP 1.2086 RDKit

Exact

Property Value Source
Exact Molecular Weight 143.026854712 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 1 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 3.24 Ų RDKit

Molar

Property Value Source
Molar Refractivity 36.522 RDKit

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