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

• ChemBase ID: 22640
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1cc(N)ccc1)C(C)(C)C
• Canonical SMILES: Nc1cccc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H16N2O/c1-11(2,3)10(14)13-9-6-4-5-8(12)7-9/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: SWZXCZQXUJHQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Aminophenyl)-2,2-dimethylpropanamide

Database IDs

• CAS Number: 41402-58-8
• MDL Number: MFCD09048462
• PubChem SID: 160985947
• PubChem CID: 16776025

CALCULATED PROPERTIES

• Acid pKa: 13.847508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1663036
• LogD (pH = 7.4): 2.181371
• Log P: 2.1815667
• Molar Refractivity: 59.3238 cm^3
• Polarizability: 21.872208 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.171

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%