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

• ChemBase ID: 17461
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: C12(CC3CC(C1)CC(C2)C3)CNCCO
• Canonical SMILES: OCCNCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H23NO/c15-2-1-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12,14-15H,1-9H2
• InChIKey: PXQHUVHSOLQIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-ylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(adamantan-1-ylmethyl)amino]ethanol
• Synonyms: 2-[(Adamantan-1-ylmethyl)-amino]-ethanol; 2-[(1-adamantylmethyl)amino]ethanol

Database IDs

• CAS Number: 65738-69-4
• MDL Number: MFCD01838438
• PubChem SID: 160980768
• PubChem CID: 3162226

CALCULATED PROPERTIES

• Acid pKa: 15.602225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6806141
• LogD (pH = 7.4): -1.0507824
• Log P: 1.5429091
• Molar Refractivity: 61.1702 cm^3
• Polarizability: 24.635843 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false