1-(adamantan-1-yl)-2-aminoethan-1-ol

• ChemBase ID: 310365
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(O)CN
• Canonical SMILES: NCC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C12H21NO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7,13H2
• InChIKey: GLCFWAYXPRBRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-aminoethan-1-ol
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-aminoethanol
• Synonyms: 1-(1-adamantyl)-2-aminoethanol

Database IDs

• CAS Number: 72799-71-4
• MDL Number: MFCD03105253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8252441
• LogD (pH = 7.4): -0.95071983
• Log P: 1.1700958
• Molar Refractivity: 56.0658 cm^3
• Polarizability: 22.79212 Å^3
• Polar Surface Area: 46.25 Å^2