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

• ChemBase ID: 55710
• Molecular Formular: C16H26ClN
• Molecular Mass: 267.83734
• Monoisotopic Mass: 267.17537752
• SMILES: C1C2CC3CC1(CC(C2)C3)N1CCC=C(C1)C.Cl
• Canonical SMILES: CC1=CCCN(C1)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C16H25N.ClH/c1-12-3-2-4-17(11-12)16-8-13-5-14(9-16)7-15(6-13)10-16;/h3,13-15H,2,4-11H2,1H3;1H
• InChIKey: XUKYZEVEQZKTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103296
• PubChem SID: 162060473
• PubChem CID: 56773713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.32808742
• LogD (pH = 7.4): -0.09207302
• Log P: 3.169289
• Molar Refractivity: 72.9915 cm^3
• Polarizability: 28.608938 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