2-[(3-methylphenyl)amino]butanehydrazide

• ChemBase ID: 60461
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(C(Nc1cc(ccc1)C)CC)NN
• Canonical SMILES: CCC(C(=O)NN)Nc1cccc(c1)C
• InChI: InChI=1S/C11H17N3O/c1-3-10(11(15)14-12)13-9-6-4-5-8(2)7-9/h4-7,10,13H,3,12H2,1-2H3,(H,14,15)
• InChIKey: POOICFPNCNQPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)amino]butanehydrazide
• IUPAC Traditional name: 2-[(3-methylphenyl)amino]butanehydrazide
• Synonyms: 2-[(3-Methylphenyl)amino]butanohydrazide

Database IDs

• MDL Number: MFCD19103401
• PubChem SID: 162026202
• PubChem CID: 56760751

CALCULATED PROPERTIES

• Acid pKa: 13.113797
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4240937
• LogD (pH = 7.4): 1.425281
• Log P: 1.425297
• Molar Refractivity: 62.7018 cm^3
• Polarizability: 23.23248 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false