2-[benzyl(methyl)amino]-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-one

• ChemBase ID: 161802
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c1(c(ccc(c1)C(=O)CN(Cc1ccccc1)C)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)C(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C24H25NO3/c1-25(16-19-9-5-3-6-10-19)17-22(26)21-13-14-23(24(15-21)27-2)28-18-20-11-7-4-8-12-20/h3-15H,16-18H2,1-2H3
• InChIKey: MHSPKHAWBWPVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-1-[4-(benzyloxy)-3-methoxyphenyl]ethanone
• Synonyms: 2-(Benzylmethylamino)-4'-benzyloxy-3'-methoxy-acetophenone; 1-[4-Benzyloxy-3-methoxyphenyl]-2-[methyl(phenylmethyl)amino]ethanone

Database IDs

• PubChem SID: 162255937
• PubChem CID: 71313891

CALCULATED PROPERTIES

• Acid pKa: 17.074104
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.175023
• LogD (pH = 7.4): 4.444673
• Log P: 4.5559955
• Molar Refractivity: 112.0414 cm^3
• Polarizability: 43.516712 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Orange Suryp

DETAILS

Toronto Research Chemicals - B286440

Intermediate in the synthesis of rac Metanephrine (M258760).