3-[4-(4-chlorophenyl)piperazin-1-yl]propanenitrile

• ChemBase ID: 244224
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: N1(c2ccc(cc2)Cl)CCN(CC1)CCC#N
• Canonical SMILES: N#CCCN1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN3/c14-12-2-4-13(5-3-12)17-10-8-16(9-11-17)7-1-6-15/h2-5H,1,7-11H2
• InChIKey: PFMBBJQOEKPPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)piperazin-1-yl]propanenitrile
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)piperazin-1-yl]propanenitrile
• Synonyms: 3-[4-(4-chlorophenyl)piperazin-1-yl]propanenitrile

Database IDs

• MDL Number: MFCD11164462
• PubChem SID: 164300134
• PubChem CID: 12726739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8688971
• LogD (pH = 7.4): 2.2960253
• Log P: 2.305399
• Molar Refractivity: 71.1048 cm^3
• Polarizability: 26.848808 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%