(butan-2-yl)[(4-chlorophenyl)methyl]amine

• ChemBase ID: 29613
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: N(Cc1ccc(Cl)cc1)C(CC)C
• Canonical SMILES: CCC(NCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H16ClN/c1-3-9(2)13-8-10-4-6-11(12)7-5-10/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: DZPDICODYXMPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-chlorophenyl)methyl]amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](sec-butyl)amine
• Synonyms: N-(4-Chlorobenzyl)-2-butanamine; N-(4-chlorobenzyl)butan-2-amine

Database IDs

• CAS Number: 46234-40-6
• MDL Number: MFCD04558993
• PubChem SID: 160992920
• PubChem CID: 4717029

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22162443
• LogD (pH = 7.4): 1.0391172
• Log P: 3.4315448
• Molar Refractivity: 57.8022 cm^3
• Polarizability: 22.928875 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false