2-{[3-(morpholin-4-yl)propyl]amino}-5-nitrobenzonitrile

• ChemBase ID: 113379
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCCN1CCOCC1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCCN1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C14H18N4O3/c15-11-12-10-13(18(19)20)2-3-14(12)16-4-1-5-17-6-8-21-9-7-17/h2-3,10,16H,1,4-9H2
• InChIKey: VUVZTFWXKNCZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(morpholin-4-yl)propyl]amino}-5-nitrobenzonitrile
• IUPAC Traditional name: 2-{[3-(morpholin-4-yl)propyl]amino}-5-nitrobenzonitrile
• Synonyms: 2-[(3-Morpholin-4-ylpropyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD02939908
• PubChem SID: 162098756
• PubChem CID: 7110571

CALCULATED PROPERTIES

• Acid pKa: 13.767759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48021463
• LogD (pH = 7.4): 0.93364716
• Log P: 1.1022081
• Molar Refractivity: 81.2571 cm^3
• Polarizability: 29.575348 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.068

Product Information

• Purity: 95+%