5-amino-2-(4-benzylpiperazin-1-yl)benzonitrile

• ChemBase ID: 292952
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: Nc1cc(C#N)c(cc1)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4/c19-13-16-12-17(20)6-7-18(16)22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-7,12H,8-11,14,20H2
• InChIKey: AWOFFCGJRYNITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-benzylpiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 5-amino-2-(4-benzylpiperazin-1-yl)benzonitrile
• Synonyms: 5-Amino-2-(4-benzylpiperazin-1-yl)benzonitrile

Database IDs

• CAS Number: 952949-59-6
• PubChem SID: 180678483
• PubChem CID: 17609570

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36782244
• LogD (pH = 7.4): 2.1202517
• Log P: 2.6800525
• Molar Refractivity: 91.5713 cm^3
• Polarizability: 34.059605 Å^3
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%