2-(aminomethyl)adamantan-2-ol

• ChemBase ID: 19242
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: C1(C2CC3CC1CC(C2)C3)(O)CN
• Canonical SMILES: NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C11H19NO/c12-6-11(13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10,13H,1-6,12H2
• InChIKey: KTBCLFLXXIIDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)adamantan-2-ol
• IUPAC Traditional name: 2-(aminomethyl)adamantan-2-ol
• Synonyms: 2-(aminomethyl)adamantan-2-ol; 2-Aminomethyl-adamantan-2-ol

Database IDs

• CAS Number: 28529-71-7; 24779-98-4
• MDL Number: MFCD01837514
• PubChem SID: 160982549
• PubChem CID: 286649

CALCULATED PROPERTIES

• Acid pKa: 14.00061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2152267
• LogD (pH = 7.4): -1.3794655
• Log P: 0.7840104
• Molar Refractivity: 51.5509 cm^3
• Polarizability: 20.948929 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false