(2E)-2-[(4-aminophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

• ChemBase ID: 13855
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: C\1(=C\c2ccc(cc2)N)/N2CCC(C1=O)CC2
• Canonical SMILES: O=C1C2CCN(/C/1=C/c1ccc(cc1)N)CC2
• InChI: InChI=1S/C14H16N2O/c15-12-3-1-10(2-4-12)9-13-14(17)11-5-7-16(13)8-6-11/h1-4,9,11H,5-8,15H2/b13-9+
• InChIKey: HFTFDDLCBBJBSZ-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(4-aminophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
• IUPAC Traditional name: (2E)-2-[(4-aminophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
• Synonyms: 2-(4-Amino-benzylidene)-1-aza-bicyclo[2.2.2]octan-3-one

Database IDs

• MDL Number: MFCD00435797
• PubChem SID: 160977162
• PubChem CID: 5409043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5797789
• LogD (pH = 7.4): 1.5928626
• Log P: 1.5930319
• Molar Refractivity: 70.7438 cm^3
• Polarizability: 25.781532 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false