[(4-bromophenyl)methyl](ethyl)amine

• ChemBase ID: 308316
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(Br)ccc(cc1)CNCC
• Canonical SMILES: CCNCc1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrN/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,11H,2,7H2,1H3
• InChIKey: RVGAYUIZZCACIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl](ethyl)amine
• IUPAC Traditional name: [(4-bromophenyl)methyl](ethyl)amine
• Synonyms: (4-bromobenzyl)ethylamine

Database IDs

• CAS Number: 856795-95-4
• MDL Number: MFCD07404997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5354089
• LogD (pH = 7.4): 0.4375338
• Log P: 2.6571553
• Molar Refractivity: 51.6774 cm^3
• Polarizability: 20.077744 Å^3
• Polar Surface Area: 12.03 Å^2