2-[4-(2-methylpropyl)phenyl]propanehydrazide

• ChemBase ID: 74127
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N(C(=O)C(c1ccc(cc1)CC(C)C)C)N
• Canonical SMILES: NNC(=O)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C13H20N2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(16)15-14/h4-7,9-10H,8,14H2,1-3H3,(H,15,16)
• InChIKey: JVDPFQDYGHWBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl]propanehydrazide
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl]propanehydrazide
• Synonyms: 2-[4-(Isobutyl)phenyl]propionyl hydrazide 95%

Database IDs

• MDL Number: MFCD00711879
• PubChem SID: 162039046
• PubChem CID: 2736674

CALCULATED PROPERTIES

• Acid pKa: 13.254905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7383916
• LogD (pH = 7.4): 2.7401173
• Log P: 2.74014
• Molar Refractivity: 67.0382 cm^3
• Polarizability: 25.780449 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Irritant