1-butyl-3,4-ditert-butyl-2H-pyridine

C17H31N — CID 20871974

IUPAC1-butyl-3,4-ditert-butyl-2H-pyridine
SMILESCCCCN1C=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H31N/c1-8-9-11-18-12-10-14(16(2,3)4)15(13-18)17(5,6)7/h10,12H,8-9,11,13H2,1-7H3
InChIKeyPKTZPPPUFFSRFF-UHFFFAOYSA-N
MW249.44 g/mol
LogP5.00
Rot. Bonds3

About 1-butyl-3,4-ditert-butyl-2H-pyridine

1-butyl-3,4-ditert-butyl-2H-pyridine (PubChem CID 20871974) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 1-butyl-3,4-ditert-butyl-2H-pyridine.

Molecular Properties

Compound Name1-butyl-3,4-ditert-butyl-2H-pyridine
PubChem CID20871974
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name1-butyl-3,4-ditert-butyl-2H-pyridine
SMILESCCCCN1C=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H31N/c1-8-9-11-18-12-10-14(16(2,3)4)15(13-18)17(5,6)7/h10,12H,8-9,11,13H2,1-7H3
InChIKeyPKTZPPPUFFSRFF-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-ditert-butyl-2H-pyridine?
The IUPAC name of 1-butyl-3,4-ditert-butyl-2H-pyridine (CID 20871974) is 1-butyl-3,4-ditert-butyl-2H-pyridine.
What is the SMILES notation for 1-butyl-3,4-ditert-butyl-2H-pyridine?
The canonical SMILES for 1-butyl-3,4-ditert-butyl-2H-pyridine is CCCCN1C=CC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-3,4-ditert-butyl-2H-pyridine?
The InChIKey is PKTZPPPUFFSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-8-9-11-18-12-10-14(16(2,3)4)15(13-18)17(5,6)7/h10,12H,8-9,11,13H2,1-7H3.
What are the key properties of 1-butyl-3,4-ditert-butyl-2H-pyridine?
1-butyl-3,4-ditert-butyl-2H-pyridine has a molecular weight of 249.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-ditert-butyl-2H-pyridine is sourced from PubChem (CID 20871974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).