4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole

C16H26N2 — CID 155403907

IUPAC4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)C(C)C1=C(C(C)(C)C)C2N=CNC2C=C1
InChIInChI=1S/C16H26N2/c1-10(2)11(3)12-7-8-13-15(18-9-17-13)14(12)16(4,5)6/h7-11,13,15H,1-6H3,(H,17,18)
InChIKeyWJZLSGFRQZLTSJ-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.56
Rot. Bonds2

About 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole

4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole (PubChem CID 155403907) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole
PubChem CID155403907
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)C(C)C1=C(C(C)(C)C)C2N=CNC2C=C1
InChIInChI=1S/C16H26N2/c1-10(2)11(3)12-7-8-13-15(18-9-17-13)14(12)16(4,5)6/h7-11,13,15H,1-6H3,(H,17,18)
InChIKeyWJZLSGFRQZLTSJ-UHFFFAOYSA-N
XLogP3.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole (CID 155403907) is 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole is CC(C)C(C)C1=C(C(C)(C)C)C2N=CNC2C=C1.
What is the InChIKey of 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is WJZLSGFRQZLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-10(2)11(3)12-7-8-13-15(18-9-17-13)14(12)16(4,5)6/h7-11,13,15H,1-6H3,(H,17,18).
What are the key properties of 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole?
4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 246.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3-methylbutan-2-yl)-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 155403907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).