1-[5-acetyl-4-(ethylamino)-2-hydroxy-3-propylphenyl]ethan-1-one

• ChemBase ID: 79559
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N(c1c(c(c(cc1C(=O)C)C(=O)C)O)CCC)CC
• Canonical SMILES: CCCc1c(NCC)c(cc(c1O)C(=O)C)C(=O)C
• InChI: InChI=1S/C15H21NO3/c1-5-7-11-14(16-6-2)12(9(3)17)8-13(10(4)18)15(11)19/h8,16,19H,5-7H2,1-4H3
• InChIKey: CQKYZTXHLWCUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-acetyl-4-(ethylamino)-2-hydroxy-3-propylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-acetyl-4-(ethylamino)-2-hydroxy-3-propylphenyl]ethanone
• Synonyms: 1-[5-acetyl-2-(ethylamino)-4-hydroxy-3-propylphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00100581
• PubChem SID: 162044322
• PubChem CID: 2775209

CALCULATED PROPERTIES

• Acid pKa: 8.895517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3169022
• LogD (pH = 7.4): 3.3035667
• Log P: 3.3171203
• Molar Refractivity: 78.0301 cm^3
• Polarizability: 28.675642 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true