2-amino-N-(2-methylpropyl)benzamide

• ChemBase ID: 234400
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(C(=O)NCC(C)C)c(N)cccc1
• Canonical SMILES: CC(CNC(=O)c1ccccc1N)C
• InChI: InChI=1S/C11H16N2O/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: YQEQUCLTEZBFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 2-amino-N-(2-methylpropyl)benzamide
• Synonyms: 2-amino-N-isobutylbenzamide

Database IDs

• MDL Number: MFCD02032156
• PubChem SID: 164290310
• PubChem CID: 3340402

CALCULATED PROPERTIES

• Acid pKa: 15.409588
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1118445
• LogD (pH = 7.4): 2.1129255
• Log P: 2.1129394
• Molar Refractivity: 58.4777 cm^3
• Polarizability: 21.665245 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%