N-[3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

• ChemBase ID: 258873
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(CC2/C(=N/O)/C(C1)CCC2)C(C)C
• Canonical SMILES: CC(N1CC2CCCC(C1)/C/2=N\O)C
• InChI: InChI=1S/C11H20N2O/c1-8(2)13-6-9-4-3-5-10(7-13)11(9)12-14/h8-10,14H,3-7H2,1-2H3
• InChIKey: UHONYJVJCKIJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
• IUPAC Traditional name: N-{3-isopropyl-3-azabicyclo[3.3.1]nonan-9-ylidene}hydroxylamine
• Synonyms: 3-(propan-2-yl)-3-azabicyclo[3.3.1]nonane-9-hydroxylamine

Database IDs

• MDL Number: MFCD13806386
• PubChem SID: 164314783
• PubChem CID: 43810814

CALCULATED PROPERTIES

• Acid pKa: 11.744489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.319112
• LogD (pH = 7.4): 0.076072514
• Log P: 2.022811
• Molar Refractivity: 57.4004 cm^3
• Polarizability: 22.477156 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%