2-[benzyl(2-hydroxyethyl)amino]-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 239954
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: C(=O)(c1ccc(cc1)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(CC(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-15-7-9-17(10-8-15)18(21)14-19(11-12-20)13-16-5-3-2-4-6-16/h2-10,20H,11-14H2,1H3
• InChIKey: CQYPBLCCIJTVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(2-hydroxyethyl)amino]-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-[benzyl(2-hydroxyethyl)amino]-1-(4-methylphenyl)ethanone
• Synonyms: 2-[benzyl(2-hydroxyethyl)amino]-1-(4-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD09959870
• PubChem SID: 164295864
• PubChem CID: 46741278

CALCULATED PROPERTIES

• Acid pKa: 15.579678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6692455
• LogD (pH = 7.4): 2.8765645
• Log P: 2.9701843
• Molar Refractivity: 85.8359 cm^3
• Polarizability: 33.10986 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.299

Product Information

• Purity: 95%