2-(2-aminoethyl)adamantan-2-ol

• ChemBase ID: 18657
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C1(C2CC3CC1CC(C2)C3)(CCN)O
• Canonical SMILES: NCCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C12H21NO/c13-2-1-12(14)10-4-8-3-9(6-10)7-11(12)5-8/h8-11,14H,1-7,13H2
• InChIKey: HZNJWWIJIHTEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)adamantan-2-ol
• IUPAC Traditional name: 2-(2-aminoethyl)adamantan-2-ol
• Synonyms: 2-(2-Amino-ethyl)-adamantan-2-ol

Database IDs

• MDL Number: MFCD08144108
• PubChem SID: 160981964
• PubChem CID: 6484554

CALCULATED PROPERTIES

• Acid pKa: 14.31145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1672926
• LogD (pH = 7.4): -1.4829302
• Log P: 0.8439701
• Molar Refractivity: 56.4163 cm^3
• Polarizability: 22.79212 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false