1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole

C14H22N2 — CID 138534945

IUPAC1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole
SMILESCC1=C(C)C(C)C2N=CN(C(C)(C)C)C2=C1
InChIInChI=1S/C14H22N2/c1-9-7-12-13(11(3)10(9)2)15-8-16(12)14(4,5)6/h7-8,11,13H,1-6H3
InChIKeyBYAKKQVKIDCCRR-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.37
Rot. Bonds

About 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole

1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole (PubChem CID 138534945) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole
PubChem CID138534945
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole
SMILESCC1=C(C)C(C)C2N=CN(C(C)(C)C)C2=C1
InChIInChI=1S/C14H22N2/c1-9-7-12-13(11(3)10(9)2)15-8-16(12)14(4,5)6/h7-8,11,13H,1-6H3
InChIKeyBYAKKQVKIDCCRR-UHFFFAOYSA-N
XLogP3.37
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole?
The IUPAC name of 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole (CID 138534945) is 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole?
The canonical SMILES for 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole is CC1=C(C)C(C)C2N=CN(C(C)(C)C)C2=C1.
What is the InChIKey of 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole?
The InChIKey is BYAKKQVKIDCCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-9-7-12-13(11(3)10(9)2)15-8-16(12)14(4,5)6/h7-8,11,13H,1-6H3.
What are the key properties of 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole?
1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole has a molecular weight of 218.34 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,5,6-trimethyl-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 138534945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).