2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbohydrazide

• ChemBase ID: 27204
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(cc(nc2c1cccc2)c1cc(OCC(C)C)ccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1cccc(c1)OCC(C)C
• InChI: InChI=1S/C20H21N3O2/c1-13(2)12-25-15-7-5-6-14(10-15)19-11-17(20(24)23-21)16-8-3-4-9-18(16)22-19/h3-11,13H,12,21H2,1-2H3,(H,23,24)
• InChIKey: GACFTLVXJJSZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbohydrazide
• Synonyms: 2-(3-Isobutoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02375092
• PubChem SID: 160990511
• PubChem CID: 5078238

CALCULATED PROPERTIES

• Acid pKa: 14.730153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8038785
• LogD (pH = 7.4): 3.8047614
• Log P: 3.8047726
• Molar Refractivity: 98.5134 cm^3
• Polarizability: 40.270805 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false