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

• ChemBase ID: 312483
• Molecular Formular: C11H16BrN
• Molecular Mass: 242.15544
• Monoisotopic Mass: 241.04661152
• SMILES: c1c(Br)cccc1CNCCCC
• Canonical SMILES: CCCCNCc1cccc(c1)Br
• InChI: InChI=1S/C11H16BrN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3
• InChIKey: WBAYBKZTZNUUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](butyl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](butyl)amine
• Synonyms: (3-bromobenzyl)butylamine

Database IDs

• CAS Number: 60509-39-9
• MDL Number: MFCD07409983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.41938308
• LogD (pH = 7.4): 1.2889436
• Log P: 3.6242464
• Molar Refractivity: 60.8024 cm^3
• Polarizability: 23.73794 Å^3
• Polar Surface Area: 12.03 Å^2