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

• ChemBase ID: 255223
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: C12C(C3CC(C1)CC(C3)C2)/C(=N/O)/CC
• Canonical SMILES: CC/C(=N\O)/C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C13H21NO/c1-2-12(14-15)13-10-4-8-3-9(6-10)7-11(13)5-8/h8-11,13,15H,2-7H2,1H3/b14-12+
• InChIKey: XNWWXZDNPLDUJE-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971491
• PubChem SID: 164311133
• PubChem CID: 43810554

CALCULATED PROPERTIES

• Acid pKa: 10.728514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1496282
• LogD (pH = 7.4): 3.1502025
• Log P: 3.1504223
• Molar Refractivity: 60.4356 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%