2-[4-(1-hydroxyethyl)phenoxy]-N-methylacetamide

• ChemBase ID: 255300
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(NC)COc1ccc(cc1)C(O)C
• Canonical SMILES: CNC(=O)COc1ccc(cc1)C(O)C
• InChI: InChI=1S/C11H15NO3/c1-8(13)9-3-5-10(6-4-9)15-7-11(14)12-2/h3-6,8,13H,7H2,1-2H3,(H,12,14)
• InChIKey: MWQCBLCQVKNOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-hydroxyethyl)phenoxy]-N-methylacetamide
• IUPAC Traditional name: 2-[4-(1-hydroxyethyl)phenoxy]-N-methylacetamide
• Synonyms: 2-[4-(1-hydroxyethyl)phenoxy]-N-methylacetamide

Database IDs

• MDL Number: MFCD08442730
• PubChem SID: 164311210
• PubChem CID: 16769529

CALCULATED PROPERTIES

• Acid pKa: 14.649042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35951656
• LogD (pH = 7.4): 0.35951653
• Log P: 0.35951656
• Molar Refractivity: 56.5594 cm^3
• Polarizability: 22.04441 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.093

Product Information

• Purity: 95%