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

• ChemBase ID: 307897
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: c1(CNC(CC)C)c(Cl)cccc1
• Canonical SMILES: CCC(NCc1ccccc1Cl)C
• InChI: InChI=1S/C11H16ClN/c1-3-9(2)13-8-10-6-4-5-7-11(10)12/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: AXSGEXKTBMNPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(2-chlorophenyl)methyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](sec-butyl)amine
• Synonyms: N-(2-chlorobenzyl)butan-2-amine

Database IDs

• CAS Number: 46191-71-3
• MDL Number: MFCD07407720

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6812118
• Log P: 3.4315448
• Molar Refractivity: 57.8022 cm^3
• Polarizability: 22.933558 Å^3
• Polar Surface Area: 12.03 Å^2
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33081743