2-[4-(benzyloxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 258962
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: O(c1ccc(cc1)CCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14;/h1-9H,10-12,16H2;1H
• InChIKey: GMEWDNMRTKWSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]ethanamine hydrochloride
• Synonyms: 2-[4-(benzyloxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• CAS Number: 2982-54-9
• MDL Number: MFCD01657171
• PubChem SID: 164314872
• PubChem CID: 200956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0566862
• LogD (pH = 7.4): 0.6291933
• Log P: 2.9544773
• Molar Refractivity: 70.3622 cm^3
• Polarizability: 27.619196 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%