4-amino-3-methyl-N-(2-methylpropyl)benzamide

• ChemBase ID: 266073
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(c1cc(c(cc1)N)C)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1ccc(c(c1)C)N)C
• InChI: InChI=1S/C12H18N2O/c1-8(2)7-14-12(15)10-4-5-11(13)9(3)6-10/h4-6,8H,7,13H2,1-3H3,(H,14,15)
• InChIKey: IZPMKWBCJMILPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methyl-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-amino-3-methyl-N-(2-methylpropyl)benzamide
• Synonyms: 4-amino-3-methyl-N-(2-methylpropyl)benzamide; 4-amino-N-isobutyl-3-methylbenzamide

Database IDs

• CAS Number: 926249-69-6
• MDL Number: MFCD09042992
• PubChem SID: 164321983
• PubChem CID: 16770705

CALCULATED PROPERTIES

• Acid pKa: 15.839482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9734133
• LogD (pH = 7.4): 1.9763236
• Log P: 1.9763608
• Molar Refractivity: 63.5189 cm^3
• Polarizability: 23.428371 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%