3-amino-N-(butan-2-yl)benzamide

• ChemBase ID: 21481
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(NC(CC)C)c1cc(N)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C11H16N2O/c1-3-8(2)13-11(14)9-5-4-6-10(12)7-9/h4-8H,3,12H2,1-2H3,(H,13,14)
• InChIKey: BFTANQZBYUIEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045675
• PubChem SID: 160984788
• PubChem CID: 12961671

CALCULATED PROPERTIES

• Acid pKa: 15.240961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.511658
• LogD (pH = 7.4): 1.5145051
• Log P: 1.5145416
• Molar Refractivity: 58.4249 cm^3
• Polarizability: 21.664145 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false