6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole

C13H17BrN2O — CID 104574604

IUPAC6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole
SMILESCCCOCCc1nc2c(C)cc(Br)cc2[nH]1
InChIInChI=1S/C13H17BrN2O/c1-3-5-17-6-4-12-15-11-8-10(14)7-9(2)13(11)16-12/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyHXFGUWJGQZJPTI-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.60
Rot. Bonds5

About 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole

6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole (PubChem CID 104574604) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole
PubChem CID104574604
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole
SMILESCCCOCCc1nc2c(C)cc(Br)cc2[nH]1
InChIInChI=1S/C13H17BrN2O/c1-3-5-17-6-4-12-15-11-8-10(14)7-9(2)13(11)16-12/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyHXFGUWJGQZJPTI-UHFFFAOYSA-N
XLogP3.60
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole?
The IUPAC name of 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole (CID 104574604) is 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole is CCCOCCc1nc2c(C)cc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole?
The InChIKey is HXFGUWJGQZJPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-5-17-6-4-12-15-11-8-10(14)7-9(2)13(11)16-12/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole?
6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole has a molecular weight of 297.20 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole is sourced from PubChem (CID 104574604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).