[(4-bromophenyl)methyl](butyl)amine

• ChemBase ID: 307714
• Molecular Formular: C11H16BrN
• Molecular Mass: 242.15544
• Monoisotopic Mass: 241.04661152
• SMILES: c1(Br)ccc(cc1)CNCCCC
• Canonical SMILES: CCCCNCc1ccc(cc1)Br
• InChI: InChI=1S/C11H16BrN/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,13H,2-3,8-9H2,1H3
• InChIKey: MCNOIXPMJHKLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl](butyl)amine
• IUPAC Traditional name: [(4-bromophenyl)methyl](butyl)amine
• Synonyms: (4-bromobenzyl)butylamine

Database IDs

• CAS Number: 60509-40-2
• MDL Number: MFCD07409923

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.41700783
• LogD (pH = 7.4): 1.2629708
• Log P: 3.6242464
• Molar Refractivity: 60.8024 cm^3
• Polarizability: 23.737913 Å^3
• Polar Surface Area: 12.03 Å^2