N-(4-amino-2-methylphenyl)-2-methylpropanamide

• ChemBase ID: 45457
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C)N
• InChI: InChI=1S/C11H16N2O/c1-7(2)11(14)13-10-5-4-9(12)6-8(10)3/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: IMKZAFWTXVBTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-methylpropanamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-methylpropanamide

Database IDs

• CAS Number: 766533-80-6
• MDL Number: MFCD03906874
• PubChem SID: 162050220
• PubChem CID: 960642

CALCULATED PROPERTIES

• Acid pKa: 16.030678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.11235
• LogD (pH = 7.4): 2.138628
• Log P: 2.1389737
• Molar Refractivity: 59.864 cm^3
• Polarizability: 21.793846 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