[3-(4-chlorophenyl)butan-2-yl](methyl)amine

• ChemBase ID: 286028
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: c1(C(C(NC)C)C)ccc(cc1)Cl
• Canonical SMILES: CNC(C(c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C11H16ClN/c1-8(9(2)13-3)10-4-6-11(12)7-5-10/h4-9,13H,1-3H3
• InChIKey: VKHYOQBLPNDMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)butan-2-yl](methyl)amine
• IUPAC Traditional name: [3-(4-chlorophenyl)butan-2-yl](methyl)amine
• Synonyms: [3-(4-chlorophenyl)butan-2-yl](methyl)amine

Database IDs

• MDL Number: MFCD20676067
• PubChem SID: 180671559
• PubChem CID: 65440650

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.47100374
• Log P: 3.2058485
• Molar Refractivity: 57.7562 cm^3
• Polarizability: 22.84966 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.024213893

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%