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

• ChemBase ID: 246606
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(c(OCc2ccccc2)cccc1)[C@@H](N)C.Cl
• Canonical SMILES: C[C@@H](c1ccccc1OCc1ccccc1)N.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-12(16)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13;/h2-10,12H,11,16H2,1H3;1H/t12-;/m0./s1
• InChIKey: MGOKOLBJBKBTSX-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12756869
• PubChem SID: 164302516
• PubChem CID: 71758033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13544571
• LogD (pH = 7.4): 1.3083736
• Log P: 3.082391
• Molar Refractivity: 70.026 cm^3
• Polarizability: 27.697325 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.09

Product Information

• Purity: 95%