N-(3-amino-4-methylphenyl)-2-methylpropanamide

• ChemBase ID: 45451
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C11H16N2O/c1-7(2)11(14)13-9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: KHJLEHDUSLUNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-2-methylpropanamide
• Synonyms: N-(3-Amino-4-methylphenyl)-2-methylpropanamide

Database IDs

• CAS Number: 946690-30-8
• MDL Number: MFCD09932408
• PubChem SID: 162050214
• PubChem CID: 17607916

CALCULATED PROPERTIES

• Acid pKa: 14.348394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.129307
• LogD (pH = 7.4): 2.1388507
• Log P: 2.1389737
• Molar Refractivity: 59.864 cm^3
• Polarizability: 21.794008 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%