6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole

C17H17BrN2O — CID 134179369

IUPAC6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole
SMILESCc1cc2ncn(-c3ccc(OC(C)C)cc3)c2cc1Br
InChIInChI=1S/C17H17BrN2O/c1-11(2)21-14-6-4-13(5-7-14)20-10-19-16-8-12(3)15(18)9-17(16)20/h4-11H,1-3H3
InChIKeyXGPWODGVQVBZLR-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.88
Rot. Bonds3

About 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole

6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole (PubChem CID 134179369) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole
PubChem CID134179369
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole
SMILESCc1cc2ncn(-c3ccc(OC(C)C)cc3)c2cc1Br
InChIInChI=1S/C17H17BrN2O/c1-11(2)21-14-6-4-13(5-7-14)20-10-19-16-8-12(3)15(18)9-17(16)20/h4-11H,1-3H3
InChIKeyXGPWODGVQVBZLR-UHFFFAOYSA-N
XLogP4.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole?
The IUPAC name of 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole (CID 134179369) is 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole.
What is the SMILES notation for 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole?
The canonical SMILES for 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole is Cc1cc2ncn(-c3ccc(OC(C)C)cc3)c2cc1Br.
What is the InChIKey of 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole?
The InChIKey is XGPWODGVQVBZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11(2)21-14-6-4-13(5-7-14)20-10-19-16-8-12(3)15(18)9-17(16)20/h4-11H,1-3H3.
What are the key properties of 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole?
6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole has a molecular weight of 345.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole is sourced from PubChem (CID 134179369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).