4-amino-N-(butan-2-yl)-3-methylbenzamide

• ChemBase ID: 264522
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(c1cc(c(cc1)N)C)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1ccc(c(c1)C)N)C
• InChI: InChI=1S/C12H18N2O/c1-4-9(3)14-12(15)10-5-6-11(13)8(2)7-10/h5-7,9H,4,13H2,1-3H3,(H,14,15)
• InChIKey: UZIZWARRXCEWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(butan-2-yl)-3-methylbenzamide
• IUPAC Traditional name: 4-amino-3-methyl-N-(sec-butyl)benzamide
• Synonyms: 4-amino-N-(butan-2-yl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD09044603
• PubChem SID: 164320432
• PubChem CID: 16772286

CALCULATED PROPERTIES

• Acid pKa: 15.930932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0250378
• LogD (pH = 7.4): 2.027926
• Log P: 2.027963
• Molar Refractivity: 63.4661 cm^3
• Polarizability: 23.428343 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%