N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)propanamide

• ChemBase ID: 267409
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: C(=O)(Nc1cc(CO)ccc1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)Nc1cccc(c1)CO
• InChI: InChI=1S/C17H19NO3/c1-21-16-7-3-4-13(11-16)8-9-17(20)18-15-6-2-5-14(10-15)12-19/h2-7,10-11,19H,8-9,12H2,1H3,(H,18,20)
• InChIKey: AKVDKIYFAWEQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)propanamide
• Synonyms: N-[3-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD16547569
• PubChem SID: 164323319
• PubChem CID: 47003014

CALCULATED PROPERTIES

• Acid pKa: 14.018229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5648437
• LogD (pH = 7.4): 2.5648434
• Log P: 2.5648437
• Molar Refractivity: 83.523 cm^3
• Polarizability: 31.61342 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%