3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanehydrazide

• ChemBase ID: 24366
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: C(=O)(CCNCCC1=CCCCC1)NN
• Canonical SMILES: NNC(=O)CCNCCC1=CCCCC1
• InChI: InChI=1S/C11H21N3O/c12-14-11(15)7-9-13-8-6-10-4-2-1-3-5-10/h4,13H,1-3,5-9,12H2,(H,14,15)
• InChIKey: VEXRSCLQKLJWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanehydrazide
• IUPAC Traditional name: 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanehydrazide
• Synonyms: 3-{[2-(1-Cyclohexen-1-yl)ethyl]-amino}propanohydrazide

Database IDs

• MDL Number: MFCD10687291
• PubChem SID: 160987673
• PubChem CID: 28307059

CALCULATED PROPERTIES

• Acid pKa: 13.216857
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7149003
• LogD (pH = 7.4): -1.8582009
• Log P: 0.494018
• Molar Refractivity: 63.0567 cm^3
• Polarizability: 24.180805 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false