benzyl(2-chloroethyl)amine

• ChemBase ID: 82135
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: N(Cc1ccccc1)CCCl
• Canonical SMILES: ClCCNCc1ccccc1
• InChI: InChI=1S/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: XTXGPBAONFJRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2-chloroethyl)amine
• IUPAC Traditional name: benzyl(2-chloroethyl)amine
• Synonyms: N-Benzyl-N-(2-chloroethyl)amine; N-(2-Chloroethyl)benzylamine

Database IDs

• CAS Number: 42074-16-8
• MDL Number: MFCD01005550
• PubChem SID: 162069254
• PubChem CID: 22713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.68669546
• LogD (pH = 7.4): 0.9436474
• Log P: 2.1960845
• Molar Refractivity: 48.6493 cm^3
• Polarizability: 19.193527 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant