2,2-dimethyl-N-phenylpropanamide

• ChemBase ID: 176810
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1ccccc1NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C11H15NO/c1-11(2,3)10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
• InChIKey: LWJNWXYSLBGWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-phenylpropanamide
• IUPAC Traditional name: tert-valeranilide
• Synonyms: N-Phenyltrimethylacetamide; Pivalanilide; Pivaloylaminobenzene; NSC 58513; NSC 9043; N-Pivaloylaniline

Database IDs

• CAS Number: 6625-74-7
• PubChem SID: 164232720
• PubChem CID: 81103

CALCULATED PROPERTIES

• Acid pKa: 13.918668
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0104926
• LogD (pH = 7.4): 3.0104926
• Log P: 3.0104926
• Molar Refractivity: 54.6234 cm^3
• Polarizability: 20.73981 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P550665

An intermediate for the synthesis of Norharmane.

REFERENCES

• Peifer, C., et al.: J. Med. Chem., 50, 1213 (2007)