2-[(naphthalen-1-yl)amino]butanehydrazide

• ChemBase ID: 33293
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: C(=O)(C(Nc1c2c(ccc1)cccc2)CC)NN
• Canonical SMILES: CCC(C(=O)NN)Nc1cccc2c1cccc2
• InChI: InChI=1S/C14H17N3O/c1-2-12(14(18)17-15)16-13-9-5-7-10-6-3-4-8-11(10)13/h3-9,12,16H,2,15H2,1H3,(H,17,18)
• InChIKey: HDEMHSNWVYEFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-yl)amino]butanehydrazide
• IUPAC Traditional name: 2-(naphthalen-1-ylamino)butanehydrazide
• Synonyms: 2-(1-Naphthylamino)butanohydrazide

Database IDs

• MDL Number: MFCD11696423
• PubChem SID: 160996600
• PubChem CID: 25219147

CALCULATED PROPERTIES

• Acid pKa: 13.083171
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9002632
• LogD (pH = 7.4): 1.9013377
• Log P: 1.9013523
• Molar Refractivity: 74.1108 cm^3
• Polarizability: 29.005644 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