[(3-bromophenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 312682
• Molecular Formular: C11H16BrN
• Molecular Mass: 242.15544
• Monoisotopic Mass: 241.04661152
• SMILES: N(Cc1cc(Br)ccc1)CC(C)C
• Canonical SMILES: CC(CNCc1cccc(c1)Br)C
• InChI: InChI=1S/C11H16BrN/c1-9(2)7-13-8-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: OZSYRXACIOOTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](2-methylpropyl)amine
• Synonyms: (3-bromobenzyl)isobutylamine

Database IDs

• CAS Number: 869949-43-9
• MDL Number: MFCD04482541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33010107
• LogD (pH = 7.4): 1.0930423
• Log P: 3.5446506
• Molar Refractivity: 60.673 cm^3
• Polarizability: 23.73794 Å^3
• Polar Surface Area: 12.03 Å^2