2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole

C13H17ClN2O — CID 82334898

IUPAC2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
SMILESCCCn1c(CCl)nc2cc(OCC)ccc21
InChIInChI=1S/C13H17ClN2O/c1-3-7-16-12-6-5-10(17-4-2)8-11(12)15-13(16)9-14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyULKTUICOJCEFMO-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.58
Rot. Bonds5

About 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole

2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole (PubChem CID 82334898) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
PubChem CID82334898
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
SMILESCCCn1c(CCl)nc2cc(OCC)ccc21
InChIInChI=1S/C13H17ClN2O/c1-3-7-16-12-6-5-10(17-4-2)8-11(12)15-13(16)9-14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyULKTUICOJCEFMO-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.58
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-(chloromethyl)-5-ethoxy-1-propylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole (CID 82334898) is 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole is CCCn1c(CCl)nc2cc(OCC)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole?
The InChIKey is ULKTUICOJCEFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-7-16-12-6-5-10(17-4-2)8-11(12)15-13(16)9-14/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole?
2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole has a molecular weight of 252.74 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole is sourced from PubChem (CID 82334898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).