[2-(4-chlorophenyl)ethyl](methyl)amine

• ChemBase ID: 274394
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(Cl)ccc(cc1)CCNC
• Canonical SMILES: CNCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3
• InChIKey: VCSUCPDSYSXLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(4-chlorophenyl)ethyl](methyl)amine
• Synonyms: [2-(4-chlorophenyl)ethyl](methyl)amine; N-METHYL 4-CHLOROPHENETHYLAMINE

Database IDs

• CAS Number: 38171-31-2
• MDL Number: MFCD06738716
• PubChem SID: 164330304
• PubChem CID: 13589773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7983085
• LogD (pH = 7.4): -0.1527349
• Log P: 2.4243004
• Molar Refractivity: 48.8658 cm^3
• Polarizability: 19.161211 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%; 98%