[1-(2-bromophenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 242533
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: c1(c(Br)cccc1)C(NC)C.Cl
• Canonical SMILES: CNC(c1ccccc1Br)C.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c1-7(11-2)8-5-3-4-6-9(8)10;/h3-7,11H,1-2H3;1H
• InChIKey: XDCYGFZQMKYXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-bromophenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(2-bromophenyl)ethyl](methyl)amine hydrochloride
• Synonyms: [1-(2-bromophenyl)ethyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD22566065
• PubChem SID: 164298443
• PubChem CID: 71757040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.20160292
• LogD (pH = 7.4): 1.4028113
• Log P: 2.7169223
• Molar Refractivity: 51.3476 cm^3
• Polarizability: 20.078203 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%