1-{2-[(2-bromophenyl)methoxy]phenyl}propan-1-amine hydrochloride

• ChemBase ID: 272937
• Molecular Formular: C16H19BrClNO
• Molecular Mass: 356.68516
• Monoisotopic Mass: 355.03385391
• SMILES: c1(c(OCc2c(Br)cccc2)cccc1)C(N)CC.Cl
• Canonical SMILES: CCC(c1ccccc1OCc1ccccc1Br)N.Cl
• InChI: InChI=1S/C16H18BrNO.ClH/c1-2-15(18)13-8-4-6-10-16(13)19-11-12-7-3-5-9-14(12)17;/h3-10,15H,2,11,18H2,1H3;1H
• InChIKey: OUVHRJAFHGAHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-bromophenyl)methoxy]phenyl}propan-1-amine hydrochloride
• IUPAC Traditional name: 1-{2-[(2-bromophenyl)methoxy]phenyl}propan-1-amine hydrochloride
• Synonyms: 1-{2-[(2-bromophenyl)methoxy]phenyl}propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483220
• PubChem SID: 164328847
• PubChem CID: 54592698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4180593
• LogD (pH = 7.4): 2.5528176
• Log P: 4.3736663
• Molar Refractivity: 82.1728 cm^3
• Polarizability: 32.14965 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 4.482

Product Information

• Purity: 95%