3-(1-aminopropyl)adamantan-1-ol hydrochloride

• ChemBase ID: 13985
• Molecular Formular: C13H24ClNO
• Molecular Mass: 245.78876
• Monoisotopic Mass: 245.15464207
• SMILES: C12(CC3CC(C1)(CC(C2)C3)C(CC)N)O.Cl
• Canonical SMILES: CCC(C12CC3CC(C1)CC(C2)(C3)O)N.Cl
• InChI: InChI=1S/C13H23NO.ClH/c1-2-11(14)12-4-9-3-10(5-12)7-13(15,6-9)8-12;/h9-11,15H,2-8,14H2,1H3;1H
• InChIKey: RHYDWWORMNUPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminopropyl)adamantan-1-ol hydrochloride
• IUPAC Traditional name: 3-(1-aminopropyl)adamantan-1-ol hydrochloride
• Synonyms: 3-(1-Aminopropyl)-1-adamantanol hydrochloride

Database IDs

• MDL Number: MFCD01677983
• PubChem SID: 160977292
• PubChem CID: 2828195

CALCULATED PROPERTIES

• Acid pKa: 14.744046
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5903249
• LogD (pH = 7.4): -0.96137065
• Log P: 1.4243209
• Molar Refractivity: 60.7282 cm^3
• Polarizability: 24.635843 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