1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-phenylethan-1-one

• ChemBase ID: 223182
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(c(c(C(=O)Cc2ccccc2)ccc1O)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc(c1O)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H19NO3/c1-18(2)11-14-15(19)9-8-13(17(14)21)16(20)10-12-6-4-3-5-7-12/h3-9,19,21H,10-11H2,1-2H3
• InChIKey: OWQUSNPCWARKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-phenylethan-1-one
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-phenylethanone

Database IDs

• PubChem SID: 164279092
• PubChem CID: 30858739

CALCULATED PROPERTIES

• Acid pKa: 6.7010894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95766807
• LogD (pH = 7.4): 2.0563638
• Log P: 2.0575721
• Molar Refractivity: 83.6872 cm^3
• Polarizability: 31.912449 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds