2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole

C15H24N2 — CID 167341838

IUPAC2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=CC=CC2NC(C(C)(C)C)=NC12
InChIInChI=1S/C15H24N2/c1-14(2,3)10-8-7-9-11-12(10)17-13(16-11)15(4,5)6/h7-9,11-12H,1-6H3,(H,16,17)
InChIKeyFAJYCLYZQWKVSS-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.31
Rot. Bonds

About 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole

2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole (PubChem CID 167341838) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
PubChem CID167341838
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=CC=CC2NC(C(C)(C)C)=NC12
InChIInChI=1S/C15H24N2/c1-14(2,3)10-8-7-9-11-12(10)17-13(16-11)15(4,5)6/h7-9,11-12H,1-6H3,(H,16,17)
InChIKeyFAJYCLYZQWKVSS-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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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole (CID 167341838) is 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole is CC(C)(C)C1=CC=CC2NC(C(C)(C)C)=NC12.
What is the InChIKey of 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is FAJYCLYZQWKVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-14(2,3)10-8-7-9-11-12(10)17-13(16-11)15(4,5)6/h7-9,11-12H,1-6H3,(H,16,17).
What are the key properties of 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
2,4-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 2,4-ditert-butyl-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 167341838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).