N-(2-hydroxyethyl)adamantane-1-carboxamide

• ChemBase ID: 58498
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: C1C2CC3(CC1CC(C3)C2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H21NO2/c15-2-1-14-12(16)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,15H,1-8H2,(H,14,16)
• InChIKey: NTTQULFFWFZCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)adamantane-1-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)adamantane-1-carboxamide
• Synonyms: N-(2-Hydroxyethyl)adamantane-1-carboxamide

Database IDs

• MDL Number: MFCD01790116
• PubChem SID: 162063261
• PubChem CID: 1898785

CALCULATED PROPERTIES

• Acid pKa: 15.372709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1063921
• LogD (pH = 7.4): 1.1064075
• Log P: 1.1064078
• Molar Refractivity: 61.3995 cm^3
• Polarizability: 24.321302 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false