1-tert-butyl-4-ethylimidazole

C9H16N2 — CID 45088333

IUPAC1-tert-butyl-4-ethylimidazole
SMILESCCc1cn(C(C)(C)C)cn1
InChIInChI=1S/C9H16N2/c1-5-8-6-11(7-10-8)9(2,3)4/h6-7H,5H2,1-4H3
InChIKeyXSNYULBNMXCDFK-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.20
Rot. Bonds1

About 1-tert-butyl-4-ethylimidazole

1-tert-butyl-4-ethylimidazole (PubChem CID 45088333) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-tert-butyl-4-ethylimidazole.

Molecular Properties

Compound Name1-tert-butyl-4-ethylimidazole
PubChem CID45088333
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1-tert-butyl-4-ethylimidazole
SMILESCCc1cn(C(C)(C)C)cn1
InChIInChI=1S/C9H16N2/c1-5-8-6-11(7-10-8)9(2,3)4/h6-7H,5H2,1-4H3
InChIKeyXSNYULBNMXCDFK-UHFFFAOYSA-N
XLogP2.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethylimidazole?
The IUPAC name of 1-tert-butyl-4-ethylimidazole (CID 45088333) is 1-tert-butyl-4-ethylimidazole.
What is the SMILES notation for 1-tert-butyl-4-ethylimidazole?
The canonical SMILES for 1-tert-butyl-4-ethylimidazole is CCc1cn(C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-4-ethylimidazole?
The InChIKey is XSNYULBNMXCDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-5-8-6-11(7-10-8)9(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-4-ethylimidazole?
1-tert-butyl-4-ethylimidazole has a molecular weight of 152.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethylimidazole is sourced from PubChem (CID 45088333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).