1-(adamantan-1-yl)-4-methyl-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 55711
• Molecular Formular: C16H26ClN
• Molecular Mass: 267.83734
• Monoisotopic Mass: 267.17537752
• SMILES: C1C2CC3CC1(CC(C2)C3)N1CCC(=CC1)C.Cl
• Canonical SMILES: CC1=CCN(CC1)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C16H25N.ClH/c1-12-2-4-17(5-3-12)16-9-13-6-14(10-16)8-15(7-13)11-16;/h2,13-15H,3-11H2,1H3;1H
• InChIKey: ODJYZUHPLYGQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-methyl-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-methyl-3,6-dihydro-2H-pyridine hydrochloride
• Synonyms: 1-(1-Adamantyl)-4-methyl-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD19103297
• PubChem SID: 162060474
• PubChem CID: 56773714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.32616922
• LogD (pH = 7.4): -0.011416203
• 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