1-(adamantan-1-yl)-3,5-dimethyl-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 55713
• Molecular Formular: C17H28ClN
• Molecular Mass: 281.86392
• Monoisotopic Mass: 281.19102758
• SMILES: C1C2CC3CC1(CC(C2)C3)N1CC(C=C(C1)C)C.Cl
• Canonical SMILES: CC1C=C(C)CN(C1)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C17H27N.ClH/c1-12-3-13(2)11-18(10-12)17-7-14-4-15(8-17)6-16(5-14)9-17;/h3,12,14-16H,4-11H2,1-2H3;1H
• InChIKey: ROHRNAXORKSESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3,5-dimethyl-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 1-(adamantan-1-yl)-3,5-dimethyl-3,6-dihydro-2H-pyridine hydrochloride
• Synonyms: 1-(1-Adamantyl)-3,5-dimethyl-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD19103299
• PubChem SID: 162060476
• PubChem CID: 56773716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.034943588
• LogD (pH = 7.4): 0.17287105
• Log P: 3.534262
• Molar Refractivity: 77.4631 cm^3
• Polarizability: 30.45553 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false