(E)-N-[1-(adamantan-1-yl)propylidene]hydroxylamine

• ChemBase ID: 255477
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: C12(/C(=N/O)/CC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC/C(=N\O)/C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H21NO/c1-2-12(14-15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,15H,2-8H2,1H3/b14-12+
• InChIKey: LLFZJPRDIIBXIQ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(adamantan-1-yl)propylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(adamantan-1-yl)propylidene]hydroxylamine
• Synonyms: (1E)-1-(1-adamantyl)propan-1-one oxime

Database IDs

• MDL Number: MFCD03106660
• PubChem SID: 164311387
• PubChem CID: 5894560

CALCULATED PROPERTIES

• Acid pKa: 10.564517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4187593
• LogD (pH = 7.4): 3.419105
• Log P: 3.4194174
• Molar Refractivity: 60.388 cm^3
• Polarizability: 23.90577 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%