1-(4-chlorophenyl)-2-methylbutan-1-amine

• ChemBase ID: 279514
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C(c1ccc(cc1)Cl)(N)C(CC)C
• Canonical SMILES: CCC(C(c1ccc(cc1)Cl)N)C
• InChI: InChI=1S/C11H16ClN/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h4-8,11H,3,13H2,1-2H3
• InChIKey: WHVMBRDHYOGMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-methylbutan-1-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-methylbutan-1-amine
• Synonyms: 1-(4-chlorophenyl)-2-methylbutan-1-amine

Database IDs

• MDL Number: MFCD11127120
• PubChem SID: 164335424
• PubChem CID: 12771710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44369707
• LogD (pH = 7.4): 1.1751293
• Log P: 3.4516978
• Molar Refractivity: 57.3516 cm^3
• Polarizability: 22.928383 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%