5-(aminomethyl)adamantan-2-ol hydrochloride

• ChemBase ID: 71482
• Molecular Formular: C11H20ClNO
• Molecular Mass: 217.7356
• Monoisotopic Mass: 217.12334195
• SMILES: C1(C2CC3(CC1CC(C2)C3)CN)O.Cl
• Canonical SMILES: NCC12CC3CC(C2)C(C(C1)C3)O.Cl
• InChI: InChI=1S/C11H19NO.ClH/c12-6-11-3-7-1-8(4-11)10(13)9(2-7)5-11;/h7-10,13H,1-6,12H2;1H
• InChIKey: KLDHFVZEQIBFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)adamantan-2-ol hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)adamantan-2-ol hydrochloride
• Synonyms: 5-(Aminomethyl)adamantan-2-ol hydrochloride

Database IDs

• CAS Number: 1053170-70-9
• MDL Number: MFCD09035853
• PubChem SID: 162037065
• PubChem CID: 56773718

CALCULATED PROPERTIES

• Acid pKa: 19.263638
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4454017
• LogD (pH = 7.4): -1.8230908
• Log P: 0.56961966
• Molar Refractivity: 51.6188 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