2-(4-methylpiperazin-1-yl)benzonitrile hydrochloride

• ChemBase ID: 274606
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: N1(c2c(C#N)cccc2)CCN(CC1)C.Cl
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-14-6-8-15(9-7-14)12-5-3-2-4-11(12)10-13;/h2-5H,6-9H2,1H3;1H
• InChIKey: JBBCYNLKXNMTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)benzonitrile hydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD18838908
• PubChem SID: 164330516
• PubChem CID: 54593279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15091364
• LogD (pH = 7.4): 1.4619554
• Log P: 1.7845055
• Molar Refractivity: 62.2583 cm^3
• Polarizability: 23.313324 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%