3-[2-(benzyloxy)phenyl]aniline hydrochloride

• ChemBase ID: 91555
• Molecular Formular: C19H18ClNO
• Molecular Mass: 311.80532
• Monoisotopic Mass: 311.10769188
• SMILES: Nc1cc(ccc1)c1ccccc1OCc1ccccc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccccc1OCc1ccccc1.Cl
• InChI: InChI=1S/C19H17NO.ClH/c20-17-10-6-9-16(13-17)18-11-4-5-12-19(18)21-14-15-7-2-1-3-8-15;/h1-13H,14,20H2;1H
• InChIKey: TUYMEDKENSZSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzyloxy)phenyl]aniline hydrochloride
• IUPAC Traditional name: 3-[2-(benzyloxy)phenyl]aniline hydrochloride
• Synonyms: 2'-Benzyloxy[1,1-biphenyl]-3-amine hydrochloride

Database IDs

• MDL Number: MFCD07366473
• PubChem SID: 162078254
• PubChem CID: 44119716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3441343
• LogD (pH = 7.4): 4.3581653
• Log P: 4.358347
• Molar Refractivity: 86.9704 cm^3
• Polarizability: 34.674225 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant