[(2-bromophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine

• ChemBase ID: 310984
• Molecular Formular: C16H18BrNO
• Molecular Mass: 320.22422
• Monoisotopic Mass: 319.0571762
• SMILES: c1(c(Br)cccc1)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccccc1Br
• InChI: InChI=1S/C16H18BrNO/c1-19-15-8-6-13(7-9-15)10-11-18-12-14-4-2-3-5-16(14)17/h2-9,18H,10-12H2,1H3
• InChIKey: FVXLXLDZFXFCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine
• IUPAC Traditional name: [(2-bromophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine
• Synonyms: (2-bromobenzyl)[2-(4-methoxyphenyl)ethyl]amine

Database IDs

• CAS Number: 355382-49-9
• MDL Number: MFCD01135624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1479752
• LogD (pH = 7.4): 2.662001
• Log P: 4.1558104
• Molar Refractivity: 82.7596 cm^3
• Polarizability: 32.079193 Å^3
• Polar Surface Area: 21.26 Å^2