(2-chloroethyl)(methyl)amine hydrochloride

• ChemBase ID: 164250
• Molecular Formular: C3H9Cl2N
• Molecular Mass: 130.01626
• Monoisotopic Mass: 129.01120465
• SMILES: N(CCCl)C.Cl
• Canonical SMILES: CNCCCl.Cl
• InChI: InChI=1S/C3H8ClN.ClH/c1-5-3-2-4;/h5H,2-3H2,1H3;1H
• InChIKey: FGSHJLJPYBUBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (2-chloroethyl)(methyl)amine hydrochloride
• Synonyms: 2-Chloro-N-methylethylamine Hydrochloride; 2-(Methylamino)ethyl Chloride Hydrochloride; N-Methyl-2-chloroethylamine Hydrochloride; 2-Chloro-N-methylethanamine Hydrochloride; (2-chloroethyl)(methyl)amine hydrochloride; (2-chloroethyl)methylamine hydrochloride

Database IDs

• CAS Number: 4535-90-4
• MDL Number: MFCD00050517
• PubChem SID: 162258385
• PubChem CID: 3028223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.627556
• LogD (pH = 7.4): -1.2734027
• Log P: 0.47161138
• Molar Refractivity: 24.0367 cm^3
• Polarizability: 9.609375 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C365565

2-Chloro-N-methylethanamine is an aminoalkoxyimino derivative used in the preparation of amino derivatives of B-homoandrostanes and B-heteroandrostanes for the treatment of cardiovascular disorders.

REFERENCES

• Razdan, R., et al.: J. Med. Chem., 19, 719 (1976)