2-{[2-(4-methoxyphenyl)ethyl]amino}-5-nitrobenzonitrile

• ChemBase ID: 33952
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCc1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)CCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C16H15N3O3/c1-22-15-5-2-12(3-6-15)8-9-18-16-7-4-14(19(20)21)10-13(16)11-17/h2-7,10,18H,8-9H2,1H3
• InChIKey: XRZKPANOWAGXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methoxyphenyl)ethyl]amino}-5-nitrobenzonitrile
• IUPAC Traditional name: 2-{[2-(4-methoxyphenyl)ethyl]amino}-5-nitrobenzonitrile
• Synonyms: 2-{[2-(4-Methoxyphenyl)ethyl]amino}-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04519998
• PubChem SID: 160997259
• PubChem CID: 4216757

CALCULATED PROPERTIES

• Acid pKa: 14.063465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0975673
• LogD (pH = 7.4): 3.0975673
• Log P: 3.0975673
• Molar Refractivity: 85.1289 cm^3
• Polarizability: 30.884253 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false