6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole

C14H19BrN2 — CID 114212796

IUPAC6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(CCC(C)(C)C)nc12
InChIInChI=1S/C14H19BrN2/c1-9-7-10(15)8-11-13(9)17-12(16-11)5-6-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyOYVTXTXMXBVOPI-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.61
Rot. Bonds2

About 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole

6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole (PubChem CID 114212796) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole
PubChem CID114212796
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(CCC(C)(C)C)nc12
InChIInChI=1S/C14H19BrN2/c1-9-7-10(15)8-11-13(9)17-12(16-11)5-6-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyOYVTXTXMXBVOPI-UHFFFAOYSA-N
XLogP4.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole?
The IUPAC name of 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole (CID 114212796) is 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole is Cc1cc(Br)cc2[nH]c(CCC(C)(C)C)nc12.
What is the InChIKey of 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole?
The InChIKey is OYVTXTXMXBVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-9-7-10(15)8-11-13(9)17-12(16-11)5-6-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole?
6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole has a molecular weight of 295.22 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,3-dimethylbutyl)-4-methyl-1H-benzimidazole is sourced from PubChem (CID 114212796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).