2-[4-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide

• ChemBase ID: 274728
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(N(C)C)COc1ccc(cc1)C(O)C
• Canonical SMILES: O=C(N(C)C)COc1ccc(cc1)C(O)C
• InChI: InChI=1S/C12H17NO3/c1-9(14)10-4-6-11(7-5-10)16-8-12(15)13(2)3/h4-7,9,14H,8H2,1-3H3
• InChIKey: MDLHUWLSMRBNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442881
• PubChem SID: 164330638
• PubChem CID: 16769670

CALCULATED PROPERTIES

• Acid pKa: 14.802524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58319265
• LogD (pH = 7.4): 0.5831926
• Log P: 0.58319265
• Molar Refractivity: 61.4561 cm^3
• Polarizability: 23.881313 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%