5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole

C12H18N2 — CID 130395907

IUPAC5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole
SMILESCN1C=NC2C=C(C(C)(C)C)C=CC21
InChIInChI=1S/C12H18N2/c1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4/h5-8,10-11H,1-4H3
InChIKeyAGXINOKLYFKRLS-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.24
Rot. Bonds

About 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole

5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole (PubChem CID 130395907) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole
PubChem CID130395907
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole
SMILESCN1C=NC2C=C(C(C)(C)C)C=CC21
InChIInChI=1S/C12H18N2/c1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4/h5-8,10-11H,1-4H3
InChIKeyAGXINOKLYFKRLS-UHFFFAOYSA-N
XLogP2.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole (CID 130395907) is 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole is CN1C=NC2C=C(C(C)(C)C)C=CC21.
What is the InChIKey of 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole?
The InChIKey is AGXINOKLYFKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4/h5-8,10-11H,1-4H3.
What are the key properties of 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole?
5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole has a molecular weight of 190.29 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 130395907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).