3-(pyrrolidin-1-yl)adamantan-1-ol hydrochloride

• ChemBase ID: 35823
• Molecular Formular: C14H24ClNO
• Molecular Mass: 257.79946
• Monoisotopic Mass: 257.15464207
• SMILES: C12(CC3CC(C1)(CC(C2)C3)N1CCCC1)O.Cl
• Canonical SMILES: OC12CC3CC(C1)CC(C2)(C3)N1CCCC1.Cl
• InChI: InChI=1S/C14H23NO.ClH/c16-14-8-11-5-12(9-14)7-13(6-11,10-14)15-3-1-2-4-15;/h11-12,16H,1-10H2;1H
• InChIKey: WNVWRHZZRXKICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)adamantan-1-ol hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)adamantan-1-ol hydrochloride
• Synonyms: 3-Pyrrolidin-1-yladamantan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD05985703
• PubChem SID: 160999130
• PubChem CID: 2941938

CALCULATED PROPERTIES

• Acid pKa: 14.704953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1971068
• LogD (pH = 7.4): -1.9224252
• Log P: 1.2993721
• Molar Refractivity: 64.7844 cm^3
• Polarizability: 25.747166 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false