5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole

C13H16BrClN2O — CID 43660258

IUPAC5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole
SMILESCCOCCCn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C13H16BrClN2O/c1-2-18-7-3-6-17-12-5-4-10(14)8-11(12)16-13(17)9-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyRVGCGFICQJCUTK-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.96
Rot. Bonds6

About 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole

5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole (PubChem CID 43660258) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole
PubChem CID43660258
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole
SMILESCCOCCCn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C13H16BrClN2O/c1-2-18-7-3-6-17-12-5-4-10(14)8-11(12)16-13(17)9-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyRVGCGFICQJCUTK-UHFFFAOYSA-N
XLogP3.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
5-bromo-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 115326558
2-[2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]ethoxy]acetamide
CID 106240670
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-[5-chloro-1-(3-ethoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308773
[5-amino-1-(3-ethoxypropyl)benzimidazol-2-yl]methanol
CID 62589251
5-bromo-1-butyl-2-(2-methoxyethyl)benzimidazole
CID 22730799
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole
CID 79754736
6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
CID 82944313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole (CID 43660258) is 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole is CCOCCCn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole?
The InChIKey is RVGCGFICQJCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-2-18-7-3-6-17-12-5-4-10(14)8-11(12)16-13(17)9-15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole?
5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole has a molecular weight of 331.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole is sourced from PubChem (CID 43660258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).