N-(3-amino-2,6-dimethylphenyl)acetamide

• ChemBase ID: 158852
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1cc(c(c(c1C)NC(=O)C)C)N
• Canonical SMILES: CC(=O)Nc1c(C)ccc(c1C)N
• InChI: InChI=1S/C10H14N2O/c1-6-4-5-9(11)7(2)10(6)12-8(3)13/h4-5H,11H2,1-3H3,(H,12,13)
• InChIKey: XBXZREDVMSYCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: N-(3-amino-2,6-dimethylphenyl)acetamide
• Synonyms: N-(3-amino-2,6-dimethylphenyl)acetamide; N-(3-amino-2,6-dimethylphenyl)-acetamide; 1-Acetamido-3-amino-2,6-dimethylbenzene

Database IDs

• CAS Number: 100445-94-1
• MDL Number: MFCD00211070
• PubChem SID: 162252987
• PubChem CID: 847848

CALCULATED PROPERTIES

• Acid pKa: 14.596155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.379248
• LogD (pH = 7.4): 1.4084871
• Log P: 1.408873
• Molar Refractivity: 55.7038 cm^3
• Polarizability: 19.874699 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Hydrophobicity(logP): -0.418

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A139040

Used in the synthesis of pyrrolizidine derivatives with antiarrhythmic activity.