[1-(4-chlorophenyl)ethyl](methyl)amine

• ChemBase ID: 255050
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(ccc(cc1)Cl)C(NC)C
• Canonical SMILES: CNC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H12ClN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3
• InChIKey: ZTHCGUAPWQKOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(4-chlorophenyl)ethyl](methyl)amine
• Synonyms: N-[1-(4-chlorophenyl)ethyl]-N-methylamine; 1-(4-chlorophenyl)-N-methylethanamine

Database IDs

• CAS Number: 51586-23-3
• MDL Number: MFCD01123266
• PubChem SID: 164310960
• PubChem CID: 4984087

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.3632852
• Log P: 2.5522144
• Molar Refractivity: 48.5296 cm^3
• Polarizability: 19.238825 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6365619

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%