N-{3-benzyl-3-azabicyclo[3.3.1]nonan-9-ylidene}hydroxylamine

• ChemBase ID: 280334
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(CC2/C(=N/O)/C(C1)CCC2)Cc1ccccc1
• Canonical SMILES: O/N=C/1\C2CCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O/c18-16-15-13-7-4-8-14(15)11-17(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,18H,4,7-11H2
• InChIKey: NCSAXJSVFQSDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-benzyl-3-azabicyclo[3.3.1]nonan-9-ylidene}hydroxylamine
• IUPAC Traditional name: N-{3-benzyl-3-azabicyclo[3.3.1]nonan-9-ylidene}hydroxylamine
• Synonyms: 3-benzyl-3-azabicyclo[3.3.1]nonan-9-one oxime

Database IDs

• MDL Number: MFCD13806399
• PubChem SID: 180665865
• PubChem CID: 43810847

CALCULATED PROPERTIES

• Acid pKa: 11.370971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09059621
• LogD (pH = 7.4): 1.8398539
• Log P: 2.973901
• Molar Refractivity: 72.8456 cm^3
• Polarizability: 28.39734 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%