2-(benzylamino)-1-(3-methoxyphenyl)ethan-1-ol

• ChemBase ID: 239424
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(cc(OC)ccc1)C(O)CNCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(CNCc1ccccc1)O
• InChI: InChI=1S/C16H19NO2/c1-19-15-9-5-8-14(10-15)16(18)12-17-11-13-6-3-2-4-7-13/h2-10,16-18H,11-12H2,1H3
• InChIKey: MJTYNPILNLIVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-(3-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-1-(3-methoxyphenyl)ethanol
• Synonyms: 2-(benzylamino)-1-(3-methoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD11923842
• PubChem SID: 164295334
• PubChem CID: 13838884

CALCULATED PROPERTIES

• Acid pKa: 14.061796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6432981
• LogD (pH = 7.4): 0.6801115
• Log P: 2.4680614
• Molar Refractivity: 76.3443 cm^3
• Polarizability: 30.122328 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%