2-methyl-4-[(propan-2-yl)amino]benzamide

• ChemBase ID: 270500
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(C(=O)N)c(cc(NC(C)C)cc1)C
• Canonical SMILES: CC(Nc1ccc(c(c1)C)C(=O)N)C
• InChI: InChI=1S/C11H16N2O/c1-7(2)13-9-4-5-10(11(12)14)8(3)6-9/h4-7,13H,1-3H3,(H2,12,14)
• InChIKey: QQPDJBXMRYBICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(propan-2-yl)amino]benzamide
• IUPAC Traditional name: 4-(isopropylamino)-2-methylbenzamide
• Synonyms: 2-methyl-4-(propan-2-ylamino)benzamide

Database IDs

• MDL Number: MFCD17480404
• PubChem SID: 164326410
• PubChem CID: 50986582

CALCULATED PROPERTIES

• Acid pKa: 15.608872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5641522
• LogD (pH = 7.4): 1.58322
• Log P: 1.5834686
• Molar Refractivity: 59.5388 cm^3
• Polarizability: 21.586067 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%