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

• ChemBase ID: 312615
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: N(Cc1cc(Cl)ccc1)C(CC)C
• Canonical SMILES: CCC(NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C11H16ClN/c1-3-9(2)13-8-10-5-4-6-11(12)7-10/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: PUOXRXNYHSXDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(3-chlorophenyl)methyl]amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl](sec-butyl)amine
• Synonyms: N-(3-chlorobenzyl)-2-butanamine

Database IDs

• CAS Number: 893590-34-6
• MDL Number: MFCD07407721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22440957
• LogD (pH = 7.4): 1.0714293
• Log P: 3.4315448
• Molar Refractivity: 57.8022 cm^3
• Polarizability: 22.929497 Å^3
• Polar Surface Area: 12.03 Å^2