1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 279768
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(c2ccc(C(=O)C)cc2)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H19NO2/c1-10-8-15(9-11(2)17-10)14-6-4-13(5-7-14)12(3)16/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: BHKSEAKLXNVZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanone
• Synonyms: 1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanone

Database IDs

• MDL Number: MFCD08444877
• PubChem SID: 164335678
• PubChem CID: 16228312

CALCULATED PROPERTIES

• Acid pKa: 16.560463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2535844
• LogD (pH = 7.4): 2.2535868
• Log P: 2.2535868
• Molar Refractivity: 68.8015 cm^3
• Polarizability: 26.211973 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.386

Product Information

• Purity: 95%