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

• ChemBase ID: 813908
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: CC(CCc1ccc(cc1)Cl)(N)C
• Canonical SMILES: CC(CCc1ccc(cc1)Cl)(N)C
• InChI: InChI=1S/C11H16ClN/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6H,7-8,13H2,1-2H3
• InChIKey: XIIBAENUMBUKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91552-53-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10490952
• LogD (pH = 7.4): 0.36575794
• Log P: 3.1334405
• Molar Refractivity: 57.7492 cm^3
• Polarizability: 22.85072 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%