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

• ChemBase ID: 238425
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: c1(cc(OCc2ccccc2)ccc1)C(O)CNCc1ccccc1
• Canonical SMILES: OC(c1cccc(c1)OCc1ccccc1)CNCc1ccccc1
• InChI: InChI=1S/C22H23NO2/c24-22(16-23-15-18-8-3-1-4-9-18)20-12-7-13-21(14-20)25-17-19-10-5-2-6-11-19/h1-14,22-24H,15-17H2
• InChIKey: IMXPVDJTXSLWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375390
• PubChem SID: 164294335
• PubChem CID: 66654361

CALCULATED PROPERTIES

• Acid pKa: 14.059065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0817565
• LogD (pH = 7.4): 2.4067066
• Log P: 4.1925344
• Molar Refractivity: 100.9569 cm^3
• Polarizability: 39.748093 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.175

Product Information

• Purity: 95%