2-(4-hydroxyphenoxy)-N-(propan-2-yl)propanamide

• ChemBase ID: 71324
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(NC(C)C)C(Oc1ccc(cc1)O)C
• Canonical SMILES: CC(C(=O)NC(C)C)Oc1ccc(cc1)O
• InChI: InChI=1S/C12H17NO3/c1-8(2)13-12(15)9(3)16-11-6-4-10(14)5-7-11/h4-9,14H,1-3H3,(H,13,15)
• InChIKey: QZHSYLWUHSOFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenoxy)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 2-(4-hydroxyphenoxy)-N-isopropylpropanamide
• Synonyms: 2-(4-Hydroxyphenoxy)-N-(propan-2-yl)propanamide

Database IDs

• MDL Number: MFCD11181693
• PubChem SID: 162036914
• PubChem CID: 43143326

CALCULATED PROPERTIES

• Acid pKa: 9.889845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7488556
• LogD (pH = 7.4): 1.7474773
• Log P: 1.7488732
• Molar Refractivity: 60.9669 cm^3
• Polarizability: 23.871748 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%