2-methyl-2-(4-phenylpiperazin-1-yl)propanenitrile

• ChemBase ID: 40965
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: N1(C(C#N)(C)C)CCN(CC1)c1ccccc1
• Canonical SMILES: N#CC(N1CCN(CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C14H19N3/c1-14(2,12-15)17-10-8-16(9-11-17)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
• InChIKey: XDVABEIORUOHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-phenylpiperazin-1-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(4-phenylpiperazin-1-yl)propanenitrile
• Synonyms: 2-Methyl-2-(4-phenylpiperazino)propanenitrile

Database IDs

• CAS Number: 92326-91-5
• MDL Number: MFCD00202004
• PubChem SID: 162045728
• PubChem CID: 258974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3761106
• LogD (pH = 7.4): 2.464618
• Log P: 2.4658716
• Molar Refractivity: 70.8078 cm^3
• Polarizability: 26.853533 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%