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

• ChemBase ID: 55709
• Molecular Formular: C15H24ClN
• Molecular Mass: 253.81076
• Monoisotopic Mass: 253.15972745
• SMILES: C1C2CC3CC1(CC(C2)C3)N1CCC=CC1.Cl
• Canonical SMILES: C1=CCN(CC1)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C15H23N.ClH/c1-2-4-16(5-3-1)15-9-12-6-13(10-15)8-14(7-12)11-15;/h1-2,12-14H,3-11H2;1H
• InChIKey: CIMHACSNXYSWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103295
• PubChem SID: 162060472
• PubChem CID: 56773712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.5678451
• LogD (pH = 7.4): -0.1942643
• Log P: 2.9259279
• Molar Refractivity: 68.7095 cm^3
• Polarizability: 26.762407 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