2-[4-(2-methylpropyl)phenyl]quinoline-4-carbohydrazide

• ChemBase ID: 27232
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)CC(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C20H21N3O/c1-13(2)11-14-7-9-15(10-8-14)19-12-17(20(24)23-21)16-5-3-4-6-18(16)22-19/h3-10,12-13H,11,21H2,1-2H3,(H,23,24)
• InChIKey: VODWIAKQPAXIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl]quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl]quinoline-4-carbohydrazide
• Synonyms: 2-(4-Isobutylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420722
• PubChem SID: 160990539
• PubChem CID: 4509405

CALCULATED PROPERTIES

• Acid pKa: 14.738737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4067793
• LogD (pH = 7.4): 4.4077067
• Log P: 4.4077187
• Molar Refractivity: 97.0978 cm^3
• Polarizability: 39.56731 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false