2-[(3,5-dimethyladamantan-1-yl)amino]ethan-1-ol

• ChemBase ID: 34681
• Molecular Formular: C14H25NO
• Molecular Mass: 223.3544
• Monoisotopic Mass: 223.19361443
• SMILES: C12(CC3(CC(C1)(CC(C2)C3)C)C)NCCO
• Canonical SMILES: OCCNC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C14H25NO/c1-12-5-11-6-13(2,8-12)10-14(7-11,9-12)15-3-4-16/h11,15-16H,3-10H2,1-2H3
• InChIKey: HXDRZBDZKHGPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyladamantan-1-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3,5-dimethyladamantan-1-yl)amino]ethanol
• Synonyms: 2-[(3,5-Dimethyl-1-adamantyl)amino]ethanol

Database IDs

• MDL Number: MFCD09035735
• PubChem SID: 160997988
• PubChem CID: 23009218

CALCULATED PROPERTIES

• Acid pKa: 15.601351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4246049
• LogD (pH = 7.4): -1.0114988
• Log P: 1.8085202
• Molar Refractivity: 65.5527 cm^3
• Polarizability: 26.479994 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