N-(3-methoxyphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 41727
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(Nc1cc(OC)ccc1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)11(14)13-9-6-5-7-10(8-9)15-4/h5-8H,1-4H3,(H,13,14)
• InChIKey: DAFHCFQPQMYDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Methoxyphenyl)-2,2-dimethylpropanamide; N1-(3-methoxyphenyl)-2,2-dimethylpropanamide; N-(3-Methoxyphenyl)-2,2-dimethylpropanamide; N-(2,2-Dimethylpropanoyl)-3-(methoxy)aniline

Database IDs

• CAS Number: 56619-93-3
• MDL Number: MFCD00662896
• PubChem SID: 162046490
• PubChem CID: 546358

CALCULATED PROPERTIES

• Acid pKa: 13.51963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8528214
• LogD (pH = 7.4): 2.852821
• Log P: 2.8528214
• Molar Refractivity: 61.0866 cm^3
• Polarizability: 23.247396 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 126 °C; 125-126°C

Safety Information

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

Product Information

• Purity: >95%; 97%; 98%