1-[4-ethoxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 242254
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(cc(C(=O)C)ccc1OCC)CN1CCOCC1
• Canonical SMILES: CCOc1ccc(cc1CN1CCOCC1)C(=O)C
• InChI: InChI=1S/C15H21NO3/c1-3-19-15-5-4-13(12(2)17)10-14(15)11-16-6-8-18-9-7-16/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: ZAHAYRAAFOGQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-ethoxy-3-(morpholin-4-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-ethoxy-3-(morpholin-4-ylmethyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD00607790
• PubChem SID: 164298164
• PubChem CID: 2450171

CALCULATED PROPERTIES

• Acid pKa: 16.239908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2940022
• LogD (pH = 7.4): 1.4505168
• Log P: 1.4529264
• Molar Refractivity: 75.2898 cm^3
• Polarizability: 29.113409 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%