3-[(butan-2-yl)amino]propanehydrazide

• ChemBase ID: 24276
• Molecular Formular: C7H17N3O
• Molecular Mass: 159.22938
• Monoisotopic Mass: 159.13716218
• SMILES: C(=O)(CCNC(CC)C)NN
• Canonical SMILES: CC(NCCC(=O)NN)CC
• InChI: InChI=1S/C7H17N3O/c1-3-6(2)9-5-4-7(11)10-8/h6,9H,3-5,8H2,1-2H3,(H,10,11)
• InChIKey: YXAUQRJACKMHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butan-2-yl)amino]propanehydrazide
• IUPAC Traditional name: 3-(sec-butylamino)propanehydrazide
• Synonyms: 3-(sec-Butylamino)propanohydrazide

Database IDs

• MDL Number: MFCD10687246
• PubChem SID: 160987583
• PubChem CID: 46736026

CALCULATED PROPERTIES

• Acid pKa: 13.473598
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.503629
• LogD (pH = 7.4): -2.7535155
• Log P: -0.28539535
• Molar Refractivity: 45.4751 cm^3
• Polarizability: 17.785816 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false