4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine

C14H27N — CID 23402543

IUPAC4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine
SMILESCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H27N/c1-13(2,3)11-8-9-15(7)10-12(11)14(4,5)6/h8-10H2,1-7H3
InChIKeyHYNOQMOCZDVDLE-UHFFFAOYSA-N
MW209.38 g/mol
LogP3.71
Rot. Bonds

About 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine

4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 23402543) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID23402543
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine
SMILESCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H27N/c1-13(2,3)11-8-9-15(7)10-12(11)14(4,5)6/h8-10H2,1-7H3
InChIKeyHYNOQMOCZDVDLE-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine (CID 23402543) is 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine is CN1CCC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is HYNOQMOCZDVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N/c1-13(2,3)11-8-9-15(7)10-12(11)14(4,5)6/h8-10H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine?
4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 209.38 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 23402543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).