5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile

• ChemBase ID: 33958
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: [N+](=O)(c1cc(c(NC2CC(NC(C2)(C)C)(C)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NC1CC(C)(C)NC(C1)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H22N4O2/c1-15(2)8-12(9-16(3,4)19-15)18-14-6-5-13(20(21)22)7-11(14)10-17/h5-7,12,18-19H,8-9H2,1-4H3
• InChIKey: LDWXERNINWPHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
• Synonyms: 5-Nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)-amino]benzonitrile

Database IDs

• MDL Number: MFCD09455392
• PubChem SID: 160997265
• PubChem CID: 17221332

CALCULATED PROPERTIES

• Acid pKa: 12.728503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9509839
• LogD (pH = 7.4): -0.4831083
• Log P: 2.280166
• Molar Refractivity: 87.5685 cm^3
• Polarizability: 32.531654 Å^3
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false