(E)-N-[2-(adamantan-1-yl)-1-phenylethylidene]hydroxylamine

• ChemBase ID: 232879
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: C12(C/C(=N\O)/c3ccccc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O/N=C(/c1ccccc1)\CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H23NO/c20-19-17(16-4-2-1-3-5-16)12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15,20H,6-12H2/b19-17+
• InChIKey: GJFDBPPJJPSIDG-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[2-(adamantan-1-yl)-1-phenylethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[2-(adamantan-1-yl)-1-phenylethylidene]hydroxylamine
• Synonyms: (1E)-2-(1-adamantyl)-1-phenylethanone oxime

Database IDs

• MDL Number: MFCD04971962
• PubChem SID: 164288789
• PubChem CID: 6373980

CALCULATED PROPERTIES

• Acid pKa: 8.816652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.07481
• LogD (pH = 7.4): 4.059857
• Log P: 4.0761294
• Molar Refractivity: 80.5763 cm^3
• Polarizability: 31.662395 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.349

Product Information

• Purity: 95%