2-[(adamantan-1-yl)amino]ethan-1-ol

• ChemBase ID: 34679
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C12(CC3CC(C1)CC(C2)C3)NCCO
• Canonical SMILES: OCCNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H21NO/c14-2-1-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13-14H,1-8H2
• InChIKey: CYDWIRQXNVCQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(adamantan-1-ylamino)ethanol
• Synonyms: 2-(1-Adamantylamino)ethanol

Database IDs

• CAS Number: 3716-66-3
• MDL Number: MFCD02752896
• PubChem SID: 160997986
• PubChem CID: 437855

CALCULATED PROPERTIES

• Acid pKa: 15.601334
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0232894
• LogD (pH = 7.4): -1.570379
• Log P: 1.2084259
• Molar Refractivity: 56.6025 cm^3
• Polarizability: 22.79212 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false