1-(2-methylphenyl)-2-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 267206
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1c(C)cccc1)CN1CCOCC1
• Canonical SMILES: O=C(c1ccccc1C)CN1CCOCC1
• InChI: InChI=1S/C13H17NO2/c1-11-4-2-3-5-12(11)13(15)10-14-6-8-16-9-7-14/h2-5H,6-10H2,1H3
• InChIKey: KOUOHTHTFTVVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methylphenyl)-2-(morpholin-4-yl)ethanone
• Synonyms: 1-(2-methylphenyl)-2-(morpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12059171
• PubChem SID: 164323116
• PubChem CID: 43794383

CALCULATED PROPERTIES

• Acid pKa: 17.11935
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6274683
• LogD (pH = 7.4): 1.7160579
• Log P: 1.7173128
• Molar Refractivity: 64.0055 cm^3
• Polarizability: 24.682455 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%