1-[ethyl(2-methylphenyl)amino]-3-phenylpropan-2-one

• ChemBase ID: 272704
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: N(c1c(C)cccc1)(CC(=O)Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ccccc1C)CC(=O)Cc1ccccc1
• InChI: InChI=1S/C18H21NO/c1-3-19(18-12-8-7-9-15(18)2)14-17(20)13-16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3
• InChIKey: HLGYYHBJUXQXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[ethyl(2-methylphenyl)amino]-3-phenylpropan-2-one
• IUPAC Traditional name: 1-[ethyl(2-methylphenyl)amino]-3-phenylpropan-2-one
• Synonyms: 1-[ethyl(2-methylphenyl)amino]-3-phenylpropan-2-one

Database IDs

• MDL Number: MFCD13802490
• PubChem SID: 164328614
• PubChem CID: 43794160

CALCULATED PROPERTIES

• Acid pKa: 14.913245
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5934386
• LogD (pH = 7.4): 4.593467
• Log P: 4.5934677
• Molar Refractivity: 84.634 cm^3
• Polarizability: 32.150124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.467

Product Information

• Purity: 95%