5-methyl-2-(piperazin-1-yl)benzonitrile

• ChemBase ID: 290550
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N#Cc1cc(C)ccc1N1CCNCC1
• Canonical SMILES: N#Cc1cc(C)ccc1N1CCNCC1
• InChI: InChI=1S/C12H15N3/c1-10-2-3-12(11(8-10)9-13)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
• InChIKey: NLEPTNIELHABDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 5-methyl-2-(piperazin-1-yl)benzonitrile
• Synonyms: 5-Methyl-2-(piperazin-1-yl)benzonitrile

Database IDs

• CAS Number: 1211529-31-5
• PubChem SID: 180676081
• PubChem CID: 53217055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0690325
• LogD (pH = 7.4): 0.47366604
• Log P: 1.9148788
• Molar Refractivity: 62.0048 cm^3
• Polarizability: 23.233667 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%