2-[3-(benzyloxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 245316
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: O(c1cc(ccc1)CCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCc1cccc(c1)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14;/h1-8,11H,9-10,12,16H2;1H
• InChIKey: MGUCUSVCMVPQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[3-(benzyloxy)phenyl]ethanamine hydrochloride
• Synonyms: 2-[3-(benzyloxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD01657170
• PubChem SID: 164301226
• PubChem CID: 207414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05398548
• LogD (pH = 7.4): 0.6711064
• Log P: 2.9544773
• Molar Refractivity: 70.3622 cm^3
• Polarizability: 27.619856 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%