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

• ChemBase ID: 312472
• Molecular Formular: C11H16BrN
• Molecular Mass: 242.15544
• Monoisotopic Mass: 241.04661152
• SMILES: N(Cc1cc(Br)ccc1)C(CC)C
• Canonical SMILES: CCC(NCc1cccc(c1)Br)C
• InChI: InChI=1S/C11H16BrN/c1-3-9(2)13-8-10-5-4-6-11(12)7-10/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: PIKQKBKACWXYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](butan-2-yl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](sec-butyl)amine
• Synonyms: (3-bromobenzyl)sec-butylamine

Database IDs

• CAS Number: 869949-42-8
• MDL Number: MFCD04588160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38600162
• LogD (pH = 7.4): 1.1998359
• Log P: 3.5962527
• Molar Refractivity: 60.6202 cm^3
• Polarizability: 23.737938 Å^3
• Polar Surface Area: 12.03 Å^2