N-(5-amino-2-methylphenyl)-2-methylpropanamide

• ChemBase ID: 45450
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N(C(=O)C(C)C)c1cc(N)ccc1C
• Canonical SMILES: CC(C(=O)Nc1cc(N)ccc1C)C
• InChI: InChI=1S/C11H16N2O/c1-7(2)11(14)13-10-6-9(12)5-4-8(10)3/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: JMLBCIAIEZFZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-methylpropanamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-methylpropanamide

Database IDs

• CAS Number: 926212-85-3
• MDL Number: MFCD09046644
• PubChem SID: 162050213
• PubChem CID: 16774267

CALCULATED PROPERTIES

• Acid pKa: 14.100456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.100721
• LogD (pH = 7.4): 2.1384702
• Log P: 2.1389737
• Molar Refractivity: 59.864 cm^3
• Polarizability: 21.794062 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false