2-(4-tert-butylphenoxy)acetamide

• ChemBase ID: 57970
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1c(ccc(c1)OCC(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H2,13,14)
• InChIKey: YZTCVXFIENRZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)acetamide
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)acetamide
• Synonyms: 2-(4-tert-Butylphenoxy)acetamide

Database IDs

• MDL Number: MFCD01610040
• PubChem SID: 162062733
• PubChem CID: 2706513

CALCULATED PROPERTIES

• Acid pKa: 15.905743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0316715
• LogD (pH = 7.4): 2.0316715
• Log P: 2.0316715
• Molar Refractivity: 59.0939 cm^3
• Polarizability: 23.179739 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false