4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 11018
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: N1C(C=C(CC1CC=C)C)CC=C
• Canonical SMILES: C=CCC1NC(CC=C)C=C(C1)C
• InChI: InChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3
• InChIKey: BDKVHGIIDKMPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• Synonyms: 2,6-Diallyl-4-methyl-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 436088-93-6
• MDL Number: MFCD01055557
• PubChem SID: 160974325
• PubChem CID: 2859356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3717972
• LogD (pH = 7.4): 0.21230146
• Log P: 2.8541908
• Molar Refractivity: 59.2558 cm^3
• Polarizability: 22.990011 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