2-(4-hydroxyphenyl)-N,N-dimethylacetamide

• ChemBase ID: 75061
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: Oc1ccc(cc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)10(13)7-8-3-5-9(12)6-4-8/h3-6,12H,7H2,1-2H3
• InChIKey: BLUITXBEAKYQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-N,N-dimethylacetamide
• Synonyms: 4-(Dimethylcarbamoylmethyl)phenol; 2-(4-Hydroxyphenyl)-N,N-dimethylacetamide

Database IDs

• CAS Number: 76472-23-6
• MDL Number: MFCD03453072
• PubChem SID: 162039979
• PubChem CID: 2773858

CALCULATED PROPERTIES

• Acid pKa: 9.497339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94779485
• LogD (pH = 7.4): 0.9444013
• Log P: 0.9478383
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.502867 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant