benzyl[(3-bromophenyl)methyl]amine

• ChemBase ID: 311590
• Molecular Formular: C14H14BrN
• Molecular Mass: 276.17166
• Monoisotopic Mass: 275.03096145
• SMILES: N(Cc1cc(Br)ccc1)Cc1ccccc1
• Canonical SMILES: Brc1cccc(c1)CNCc1ccccc1
• InChI: InChI=1S/C14H14BrN/c15-14-8-4-7-13(9-14)11-16-10-12-5-2-1-3-6-12/h1-9,16H,10-11H2
• InChIKey: PVXFHGJZYYWYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3-bromophenyl)methyl]amine
• IUPAC Traditional name: benzyl[(3-bromophenyl)methyl]amine
• Synonyms: N-benzyl-1-(3-bromophenyl)methanamine

Database IDs

• CAS Number: 70251-03-5
• MDL Number: MFCD02026596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9794568
• LogD (pH = 7.4): 2.4394028
• Log P: 4.0248203
• Molar Refractivity: 71.5414 cm^3
• Polarizability: 27.7811 Å^3
• Polar Surface Area: 12.03 Å^2