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

C17H33N — CID 20871975

IUPAC1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine
SMILESCCCCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H33N/c1-8-9-11-18-12-10-14(16(2,3)4)15(13-18)17(5,6)7/h8-13H2,1-7H3
InChIKeyZKNCVHMJNZFKAK-UHFFFAOYSA-N
MW251.46 g/mol
LogP4.88
Rot. Bonds3

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

1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine (PubChem CID 20871975) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine
PubChem CID20871975
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine
SMILESCCCCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H33N/c1-8-9-11-18-12-10-14(16(2,3)4)15(13-18)17(5,6)7/h8-13H2,1-7H3
InChIKeyZKNCVHMJNZFKAK-UHFFFAOYSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 54.88
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 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine (CID 20871975) is 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine is CCCCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine?
The InChIKey is ZKNCVHMJNZFKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N/c1-8-9-11-18-12-10-14(16(2,3)4)15(13-18)17(5,6)7/h8-13H2,1-7H3.
What are the key properties of 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine?
1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine has a molecular weight of 251.46 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5-ditert-butyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 20871975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).