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

• ChemBase ID: 292951
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: CCN1CCN(CC1)c1c(cc(N)cc1)C#N
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1C#N)N
• InChI: InChI=1S/C13H18N4/c1-2-16-5-7-17(8-6-16)13-4-3-12(15)9-11(13)10-14/h3-4,9H,2,5-8,15H2,1H3
• InChIKey: VMRVPZCOZRAHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1307239-44-6
• PubChem SID: 180678482
• PubChem CID: 56828946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9620872
• LogD (pH = 7.4): 0.7806979
• Log P: 1.3123875
• Molar Refractivity: 71.7073 cm^3
• Polarizability: 26.287916 Å^3
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%