benzyl[(4-bromophenyl)methyl]amine

• ChemBase ID: 246422
• Molecular Formular: C14H14BrN
• Molecular Mass: 276.17166
• Monoisotopic Mass: 275.03096145
• SMILES: N(Cc1ccc(Br)cc1)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)CNCc1ccccc1
• InChI: InChI=1S/C14H14BrN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2
• InChIKey: QXBYDLUZMIWCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(4-bromophenyl)methyl]amine
• IUPAC Traditional name: benzyl[(4-bromophenyl)methyl]amine
• Synonyms: N-benzyl-1-(4-bromophenyl)methanamine; benzyl[(4-bromophenyl)methyl]amine

Database IDs

• CAS Number: 55096-89-4
• MDL Number: MFCD02656614
• PubChem SID: 164302332
• PubChem CID: 3876431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9690582
• LogD (pH = 7.4): 2.4115865
• Log P: 4.0248203
• Molar Refractivity: 71.5414 cm^3
• Polarizability: 27.781073 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.531

Product Information

• Purity: 95%