5-nitro-2-[(2-phenylethyl)amino]benzonitrile

• ChemBase ID: 33951
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCc1ccccc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O2/c16-11-13-10-14(18(19)20)6-7-15(13)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
• InChIKey: HWWLDHWGXKYWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(2-phenylethyl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[(2-phenylethyl)amino]benzonitrile
• Synonyms: 5-Nitro-2-[(2-phenylethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD00683069
• PubChem SID: 160997258
• PubChem CID: 4013392

CALCULATED PROPERTIES

• Acid pKa: 14.063467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2552385
• LogD (pH = 7.4): 3.2552385
• Log P: 3.2552385
• Molar Refractivity: 78.6657 cm^3
• Polarizability: 28.35592 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false