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

C11H16N2 — CID 90246666

IUPAC1-tert-butyl-3a,7a-dihydrobenzimidazole
SMILESCC(C)(C)N1C=NC2C=CC=CC21
InChIInChI=1S/C11H16N2/c1-11(2,3)13-8-12-9-6-4-5-7-10(9)13/h4-10H,1-3H3
InChIKeyAJUIXQCZNFCRRP-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.99
Rot. Bonds

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

1-tert-butyl-3a,7a-dihydrobenzimidazole (PubChem CID 90246666) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-tert-butyl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name1-tert-butyl-3a,7a-dihydrobenzimidazole
PubChem CID90246666
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-tert-butyl-3a,7a-dihydrobenzimidazole
SMILESCC(C)(C)N1C=NC2C=CC=CC21
InChIInChI=1S/C11H16N2/c1-11(2,3)13-8-12-9-6-4-5-7-10(9)13/h4-10H,1-3H3
InChIKeyAJUIXQCZNFCRRP-UHFFFAOYSA-N
XLogP1.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 1-tert-butyl-3a,7a-dihydrobenzimidazole (CID 90246666) is 1-tert-butyl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 1-tert-butyl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 1-tert-butyl-3a,7a-dihydrobenzimidazole is CC(C)(C)N1C=NC2C=CC=CC21.
What is the InChIKey of 1-tert-butyl-3a,7a-dihydrobenzimidazole?
The InChIKey is AJUIXQCZNFCRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2,3)13-8-12-9-6-4-5-7-10(9)13/h4-10H,1-3H3.
What are the key properties of 1-tert-butyl-3a,7a-dihydrobenzimidazole?
1-tert-butyl-3a,7a-dihydrobenzimidazole has a molecular weight of 176.26 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 90246666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).