[1-(3-chlorophenyl)ethyl](methyl)amine

• ChemBase ID: 255615
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(cc(Cl)ccc1)C(NC)C
• Canonical SMILES: CNC(c1cccc(c1)Cl)C
• InChI: InChI=1S/C9H12ClN/c1-7(11-2)8-4-3-5-9(10)6-8/h3-7,11H,1-2H3
• InChIKey: IYUOJXAYGDGASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-chlorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(3-chlorophenyl)ethyl](methyl)amine
• Synonyms: 1-(3-Chlorophenyl)-N-methylethanamine; [1-(3-chlorophenyl)ethyl](methyl)amine

Database IDs

• CAS Number: 149529-99-7
• MDL Number: MFCD09737462
• PubChem SID: 164311525
• PubChem CID: 16790685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6319451
• LogD (pH = 7.4): 0.3982703
• Log P: 2.5522144
• Molar Refractivity: 48.5296 cm^3
• Polarizability: 19.239487 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%; 95+%