4-tert-butyl-1-methylbenzimidazole

C12H16N2 — CID 20620201

IUPAC4-tert-butyl-1-methylbenzimidazole
SMILESCn1cnc2c(C(C)(C)C)cccc21
InChIInChI=1S/C12H16N2/c1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4/h5-8H,1-4H3
InChIKeyJQYCGBNJDYUOQB-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.87
Rot. Bonds

About 4-tert-butyl-1-methylbenzimidazole

4-tert-butyl-1-methylbenzimidazole (PubChem CID 20620201) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-tert-butyl-1-methylbenzimidazole.

Molecular Properties

Compound Name4-tert-butyl-1-methylbenzimidazole
PubChem CID20620201
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4-tert-butyl-1-methylbenzimidazole
SMILESCn1cnc2c(C(C)(C)C)cccc21
InChIInChI=1S/C12H16N2/c1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4/h5-8H,1-4H3
InChIKeyJQYCGBNJDYUOQB-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylbenzimidazole?
The IUPAC name of 4-tert-butyl-1-methylbenzimidazole (CID 20620201) is 4-tert-butyl-1-methylbenzimidazole.
What is the SMILES notation for 4-tert-butyl-1-methylbenzimidazole?
The canonical SMILES for 4-tert-butyl-1-methylbenzimidazole is Cn1cnc2c(C(C)(C)C)cccc21.
What is the InChIKey of 4-tert-butyl-1-methylbenzimidazole?
The InChIKey is JQYCGBNJDYUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4/h5-8H,1-4H3.
What are the key properties of 4-tert-butyl-1-methylbenzimidazole?
4-tert-butyl-1-methylbenzimidazole has a molecular weight of 188.27 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylbenzimidazole is sourced from PubChem (CID 20620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).