bis(2-chloroethyl)(ethyl)amine

• ChemBase ID: 127709
• Molecular Formular: C6H13Cl2N
• Molecular Mass: 170.08012
• Monoisotopic Mass: 169.04250478
• SMILES: CCN(CCCl)CCCl
• Canonical SMILES: ClCCN(CCCl)CC
• InChI: InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3
• InChIKey: UQZPGHOJMQTOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)(ethyl)amine
• IUPAC Traditional name: HN1 (nitrogen mustard)
• Synonyms: HN1 (nitrogen mustard)

Database IDs

• CAS Number: 538-07-8
• PubChem SID: 162222027
• PubChem CID: 10848
• Chemspider ID: 10391
• MeSH Name: bis(2-chloroethyl)ethylamine
• Wikipedia Title: HN1_(nitrogen_mustard)

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.984945
• LogD (pH = 7.4): 1.8403101
• Log P: 1.8759571
• Molar Refractivity: 43.4233 cm^3
• Polarizability: 16.97392 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless, liquid
• Melting Point: -34°C
• Boiling Point: 85.5°C
• Density: 1.0861 g mL^-1 (at 20 °C)
• Odor: Ichtyal, ammoniacal