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

• ChemBase ID: 79561
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O=C(c1c(c(c(cc1)NCC)CCC)O)C
• Canonical SMILES: CCCc1c(NCC)ccc(c1O)C(=O)C
• InChI: InChI=1S/C13H19NO2/c1-4-6-11-12(14-5-2)8-7-10(9(3)15)13(11)16/h7-8,14,16H,4-6H2,1-3H3
• InChIKey: UWWBBPLMOICDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00100402
• PubChem SID: 162044324
• PubChem CID: 2775212

CALCULATED PROPERTIES

• Acid pKa: 10.610555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.106248
• LogD (pH = 7.4): 3.1091664
• Log P: 3.1094728
• Molar Refractivity: 67.6273 cm^3
• Polarizability: 24.936539 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true