2,2-dimethyl-N-(2-methylphenyl)propanamide

• ChemBase ID: 146407
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: Cc1ccccc1NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1C
• InChI: InChI=1S/C12H17NO/c1-9-7-5-6-8-10(9)13-11(14)12(2,3)4/h5-8H,1-4H3,(H,13,14)
• InChIKey: CSGRQLUGMVFNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-methylphenyl)propanamide
• Synonyms: 2,2,2′-Trimethylpropionanilide; 叔戊酰邻甲基苯胺

Database IDs

• CAS Number: 61495-04-3
• MDL Number: MFCD00075432
• PubChem SID: 162240604; 24861494
• PubChem CID: 2734005

CALCULATED PROPERTIES

• Acid pKa: 14.067661
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.523914
• LogD (pH = 7.4): 3.5239139
• Log P: 3.523914
• Molar Refractivity: 59.6646 cm^3
• Polarizability: 22.506426 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCONHC6H4CH3

DETAILS

Sigma Aldrich - 349062

Packaging
5 g in glass bottle