N-(3-hydroxy-4-propylphenyl)acetamide

• ChemBase ID: 60200
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(ccc(c1)NC(=O)C)CCC)O
• Canonical SMILES: CCCc1ccc(cc1O)NC(=O)C
• InChI: InChI=1S/C11H15NO2/c1-3-4-9-5-6-10(7-11(9)14)12-8(2)13/h5-7,14H,3-4H2,1-2H3,(H,12,13)
• InChIKey: WEIMMECSAQVSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-4-propylphenyl)acetamide
• IUPAC Traditional name: N-(3-hydroxy-4-propylphenyl)acetamide
• Synonyms: N1-(3-hydroxy-4-propylphenyl)acetamide; N-(3-Hydroxy-4-propylphenyl)acetamide

Database IDs

• CAS Number: 28583-72-4
• MDL Number: MFCD00100654
• PubChem SID: 162025941
• PubChem CID: 2775145

CALCULATED PROPERTIES

• Acid pKa: 9.495668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.309906
• LogD (pH = 7.4): 2.3064995
• Log P: 2.3099496
• Molar Refractivity: 57.1451 cm^3
• Polarizability: 21.256824 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%