4-(4-methylpiperazine-1-carbonyl)benzonitrile

• ChemBase ID: 254990
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(C#N)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C13H15N3O/c1-15-6-8-16(9-7-15)13(17)12-4-2-11(10-14)3-5-12/h2-5H,6-9H2,1H3
• InChIKey: LROHRAWHVXIYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)benzonitrile
• Synonyms: 4-[(4-methylpiperazin-1-yl)carbonyl]benzonitrile

Database IDs

• MDL Number: MFCD03975533
• PubChem SID: 164310900
• PubChem CID: 2422502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36900887
• LogD (pH = 7.4): 0.87175035
• Log P: 0.974454
• Molar Refractivity: 66.7015 cm^3
• Polarizability: 24.993505 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%