5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole

C15H24N2 — CID 155649384

IUPAC5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=CC2N=CNC2C=C1C(C)(C)C
InChIInChI=1S/C15H24N2/c1-14(2,3)10-7-12-13(17-9-16-12)8-11(10)15(4,5)6/h7-9,12-13H,1-6H3,(H,16,17)
InChIKeyQOGOZAGYVZKAQC-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.31
Rot. Bonds

About 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole

5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole (PubChem CID 155649384) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
PubChem CID155649384
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=CC2N=CNC2C=C1C(C)(C)C
InChIInChI=1S/C15H24N2/c1-14(2,3)10-7-12-13(17-9-16-12)8-11(10)15(4,5)6/h7-9,12-13H,1-6H3,(H,16,17)
InChIKeyQOGOZAGYVZKAQC-UHFFFAOYSA-N
XLogP3.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281241
6-tert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 59224397
6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 70333893
6-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 89093625
6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 89319387
4-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 91578376
5,6,7a-Trimethyl-1,3a-dihydrobenzimidazol-3-ium
CID 145648843
4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole
CID 155403907
4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 155649365
5-(2-propyl-1,3,5,6-tetrahydroinden-2-yl)-4,5-dihydro-1H-imidazole
CID 156044757
4-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 156414330
2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 167341838

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole (CID 155649384) is 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole is CC(C)(C)C1=CC2N=CNC2C=C1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is QOGOZAGYVZKAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-14(2,3)10-7-12-13(17-9-16-12)8-11(10)15(4,5)6/h7-9,12-13H,1-6H3,(H,16,17).
What are the key properties of 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 232.37 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 155649384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).