N-{3-[(2E)-3-(dimethylamino)prop-2-enoyl]-4-hydroxyphenyl}acetamide

• ChemBase ID: 61354
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(C(=O)/C=C/N(C)C)c(ccc(NC(=O)C)c1)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)/C=C/N(C)C)O
• InChI: InChI=1S/C13H16N2O3/c1-9(16)14-10-4-5-12(17)11(8-10)13(18)6-7-15(2)3/h4-8,17H,1-3H3,(H,14,16)/b7-6+
• InChIKey: AGGMFSFGXUUSRA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2E)-3-(dimethylamino)prop-2-enoyl]-4-hydroxyphenyl}acetamide
• IUPAC Traditional name: N-{3-[(2E)-3-(dimethylamino)prop-2-enoyl]-4-hydroxyphenyl}acetamide
• Synonyms: (E)-N-(3-(3-(dimethylamino)acryloyl)-4-hydroxyphenyl)acetamide; N-{3-[(2E)-3-(Dimethylamino)prop-2-enoyl]-4-hydroxyphenyl}acetamide

Database IDs

• MDL Number: MFCD10700267
• PubChem SID: 162027095
• PubChem CID: 15571543

CALCULATED PROPERTIES

• Acid pKa: 8.140796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8051207
• LogD (pH = 7.4): 1.3679105
• Log P: 1.4593663
• Molar Refractivity: 71.6569 cm^3
• Polarizability: 25.979939 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false