3-(4-methylpiperazin-1-yl)benzonitrile

• ChemBase ID: 101206
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(c2cc(C#N)ccc2)CCN(CC1)C
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C12H15N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8H2,1H3
• InChIKey: OLELRAIMBYZQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)benzonitrile
• Synonyms: 3-(4-methylpiperazin-1-yl)benzonitrile

Database IDs

• CAS Number: 204078-35-3
• MDL Number: MFCD07368541
• PubChem SID: 162087044
• PubChem CID: 7164595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4601803
• LogD (pH = 7.4): 1.2626667
• Log P: 1.7845055
• Molar Refractivity: 62.2583 cm^3
• Polarizability: 23.31216 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%