N-[4-(hydrazinecarbonyl)phenyl]-3-methylbutanamide

• ChemBase ID: 21654
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(c1ccc(NC(=O)CC(C)C)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)NC(=O)CC(C)C
• InChI: InChI=1S/C12H17N3O2/c1-8(2)7-11(16)14-10-5-3-9(4-6-10)12(17)15-13/h3-6,8H,7,13H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: SEVLXKQTRSLPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydrazinecarbonyl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[4-(hydrazinecarbonyl)phenyl]-3-methylbutanamide
• Synonyms: N-[4-(Hydrazinocarbonyl)phenyl]-3-methylbutanamide

Database IDs

• MDL Number: MFCD03306097
• PubChem SID: 160984961
• PubChem CID: 730210

CALCULATED PROPERTIES

• Acid pKa: 13.491613
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1963466
• LogD (pH = 7.4): 1.1972327
• Log P: 1.1972444
• Molar Refractivity: 68.26 cm^3
• Polarizability: 24.99692 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false