2-amino-1-[3-(benzyloxy)phenyl]ethan-1-ol

• ChemBase ID: 238323
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(cc(OCc2ccccc2)ccc1)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)OCc1ccccc1)O
• InChI: InChI=1S/C15H17NO2/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-9,15,17H,10-11,16H2
• InChIKey: QIYWBYUBHXYPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(benzyloxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-amino-1-[3-(benzyloxy)phenyl]ethanol
• Synonyms: 2-amino-1-[3-(benzyloxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD11920319
• PubChem SID: 164294233
• PubChem CID: 561809

CALCULATED PROPERTIES

• Acid pKa: 14.067286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8949695
• LogD (pH = 7.4): 0.34041876
• Log P: 2.0354812
• Molar Refractivity: 71.5697 cm^3
• Polarizability: 28.274437 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%