1-(4-chlorophenyl)-3-methylbutan-1-amine

• ChemBase ID: 278892
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C(c1ccc(cc1)Cl)(CC(C)C)N
• Canonical SMILES: NC(c1ccc(cc1)Cl)CC(C)C
• InChI: InChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3
• InChIKey: PGWGGHJHFDCJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methylbutan-1-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-methylbutan-1-amine
• Synonyms: 1-(4-chlorophenyl)-3-methylbutan-1-amine

Database IDs

• MDL Number: MFCD11127114
• PubChem SID: 164334802
• PubChem CID: 21355242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36937582
• LogD (pH = 7.4): 1.1474314
• Log P: 3.373744
• Molar Refractivity: 57.4286 cm^3
• Polarizability: 22.928421 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%