3-(4-ethylpiperazin-1-yl)propanenitrile

• ChemBase ID: 257019
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: N#CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCC#N
• InChI: InChI=1S/C9H17N3/c1-2-11-6-8-12(9-7-11)5-3-4-10/h2-3,5-9H2,1H3
• InChIKey: XBRHNEAYPCDRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylpiperazin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-ethylpiperazin-1-yl)propanenitrile
• Synonyms: 3-(4-ethylpiperazin-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD09928036
• PubChem SID: 164312929
• PubChem CID: 24689898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.569754
• LogD (pH = 7.4): -0.7992749
• Log P: 0.16704191
• Molar Refractivity: 50.5501 cm^3
• Polarizability: 19.47456 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%