1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole

C13H19ClN2 — CID 174253153

IUPAC1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole
SMILESCCN1CN(CCCCCl)c2ccccc21
InChIInChI=1S/C13H19ClN2/c1-2-15-11-16(10-6-5-9-14)13-8-4-3-7-12(13)15/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyCUVJJZDFPCLKLD-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.31
Rot. Bonds5

About 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole

1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole (PubChem CID 174253153) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole.

Molecular Properties

Compound Name1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole
PubChem CID174253153
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole
SMILESCCN1CN(CCCCCl)c2ccccc21
InChIInChI=1S/C13H19ClN2/c1-2-15-11-16(10-6-5-9-14)13-8-4-3-7-12(13)15/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKeyCUVJJZDFPCLKLD-UHFFFAOYSA-N
XLogP3.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole?
The IUPAC name of 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole (CID 174253153) is 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole.
What is the SMILES notation for 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole?
The canonical SMILES for 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole is CCN1CN(CCCCCl)c2ccccc21.
What is the InChIKey of 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole?
The InChIKey is CUVJJZDFPCLKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-2-15-11-16(10-6-5-9-14)13-8-4-3-7-12(13)15/h3-4,7-8H,2,5-6,9-11H2,1H3.
What are the key properties of 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole?
1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole has a molecular weight of 238.76 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-3-ethyl-2H-benzimidazole is sourced from PubChem (CID 174253153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).