2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 14045
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: N1C(CC=CC1CC(=C)C)CC(=C)C
• Canonical SMILES: CC(=C)CC1CC=CC(N1)CC(=C)C
• InChI: InChI=1S/C13H21N/c1-10(2)8-12-6-5-7-13(14-12)9-11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3
• InChIKey: IPEKJIHMWYWWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• Synonyms: 2,6-Bis-(2-methyl-allyl)-1,2,3,6-tetrahydro-pyridine

Database IDs

• MDL Number: MFCD01936795
• PubChem SID: 160977352
• PubChem CID: 3123936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12928843
• LogD (pH = 7.4): 0.43772823
• Log P: 3.0975523
• Molar Refractivity: 63.5378 cm^3
• Polarizability: 24.836945 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false