[1,3-bis(4-bromophenyl)propan-2-yl](methyl)amine hydrochloride

• ChemBase ID: 266372
• Molecular Formular: C16H18Br2ClN
• Molecular Mass: 419.58182
• Monoisotopic Mass: 416.94945126
• SMILES: C(Cc1ccc(Br)cc1)(Cc1ccc(Br)cc1)NC.Cl
• Canonical SMILES: CNC(Cc1ccc(cc1)Br)Cc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C16H17Br2N.ClH/c1-19-16(10-12-2-6-14(17)7-3-12)11-13-4-8-15(18)9-5-13;/h2-9,16,19H,10-11H2,1H3;1H
• InChIKey: YCMFHDRTFNEINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(4-bromophenyl)propan-2-yl](methyl)amine hydrochloride
• IUPAC Traditional name: [1,3-bis(4-bromophenyl)propan-2-yl](methyl)amine hydrochloride
• Synonyms: [1,3-bis(4-bromophenyl)propan-2-yl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD16040009
• PubChem SID: 164322282
• PubChem CID: 47002680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2022827
• LogD (pH = 7.4): 2.7365425
• Log P: 5.4306626
• Molar Refractivity: 88.3444 cm^3
• Polarizability: 34.128693 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 5.032

Product Information

• Purity: 95%