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

• ChemBase ID: 34003
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H16N4/c1-15-4-6-16(7-5-15)12-3-2-11(14)8-10(12)9-13/h2-3,8H,4-7,14H2,1H3
• InChIKey: LAPZOCNBYMFZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 288251-82-1
• MDL Number: MFCD11852581
• PubChem SID: 160997310
• PubChem CID: 17609581

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0740452
• LogD (pH = 7.4): 0.5898154
• Log P: 0.95557946
• Molar Refractivity: 66.9587 cm^3
• Polarizability: 24.444317 Å^3
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%