2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole

C13H17BrN2O — CID 82334579

IUPAC2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole
SMILESCCC(Br)c1nc2cc(OC)ccc2n1CC
InChIInChI=1S/C13H17BrN2O/c1-4-10(14)13-15-11-8-9(17-3)6-7-12(11)16(13)5-2/h6-8,10H,4-5H2,1-3H3
InChIKeyPBDGWZQCDBSYGE-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.91
Rot. Bonds4

About 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole

2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole (PubChem CID 82334579) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole
PubChem CID82334579
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole
SMILESCCC(Br)c1nc2cc(OC)ccc2n1CC
InChIInChI=1S/C13H17BrN2O/c1-4-10(14)13-15-11-8-9(17-3)6-7-12(11)16(13)5-2/h6-8,10H,4-5H2,1-3H3
InChIKeyPBDGWZQCDBSYGE-UHFFFAOYSA-N
XLogP3.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole?
The IUPAC name of 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole (CID 82334579) is 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole.
What is the SMILES notation for 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole?
The canonical SMILES for 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole is CCC(Br)c1nc2cc(OC)ccc2n1CC.
What is the InChIKey of 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole?
The InChIKey is PBDGWZQCDBSYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-4-10(14)13-15-11-8-9(17-3)6-7-12(11)16(13)5-2/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole?
2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole has a molecular weight of 297.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole is sourced from PubChem (CID 82334579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).