2-[(4-chloro-2-methylphenyl)amino]butanehydrazide

• ChemBase ID: 33270
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: C(=O)(C(Nc1c(cc(cc1)Cl)C)CC)NN
• Canonical SMILES: CCC(C(=O)NN)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C11H16ClN3O/c1-3-9(11(16)15-13)14-10-5-4-8(12)6-7(10)2/h4-6,9,14H,3,13H2,1-2H3,(H,15,16)
• InChIKey: ONTYDQNFRRQZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-2-methylphenyl)amino]butanehydrazide
• IUPAC Traditional name: 2-[(4-chloro-2-methylphenyl)amino]butanehydrazide
• Synonyms: 2-[(4-Chloro-2-methylphenyl)amino]butanohydrazide

Database IDs

• MDL Number: MFCD11696416
• PubChem SID: 160996577
• PubChem CID: 25219134

CALCULATED PROPERTIES

• Acid pKa: 12.161446
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0282426
• LogD (pH = 7.4): 2.029321
• Log P: 2.0293417
• Molar Refractivity: 67.5066 cm^3
• Polarizability: 25.09995 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