[2-(3-chlorophenyl)ethyl](methyl)amine

• ChemBase ID: 811050
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: N(CCc1cc(ccc1)Cl)C
• Canonical SMILES: CNCCc1cccc(c1)Cl
• InChI: InChI=1S/C9H12ClN/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7,11H,5-6H2,1H3
• InChIKey: ZAIUACXHBBABJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(3-chlorophenyl)ethyl](methyl)amine
• Synonyms: N-METHYL 3-CHLOROPHENETHYLAMINE

Database IDs

• CAS Number: 52516-20-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7966116
• LogD (pH = 7.4): -0.123339094
• Log P: 2.4243004
• Molar Refractivity: 48.8658 cm^3
• Polarizability: 19.163904 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%