2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole

C16H21ClN2 — CID 113479126

IUPAC2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCC1CCC1
InChIInChI=1S/C16H21ClN2/c1-11-6-7-15-14(10-11)18-16(12(2)17)19(15)9-8-13-4-3-5-13/h6-7,10,12-13H,3-5,8-9H2,1-2H3
InChIKeyWOQYOGSTUQYHQR-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.83
Rot. Bonds4

About 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole

2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole (PubChem CID 113479126) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
PubChem CID113479126
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCC1CCC1
InChIInChI=1S/C16H21ClN2/c1-11-6-7-15-14(10-11)18-16(12(2)17)19(15)9-8-13-4-3-5-13/h6-7,10,12-13H,3-5,8-9H2,1-2H3
InChIKeyWOQYOGSTUQYHQR-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole (CID 113479126) is 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2CCC1CCC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole?
The InChIKey is WOQYOGSTUQYHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-11-6-7-15-14(10-11)18-16(12(2)17)19(15)9-8-13-4-3-5-13/h6-7,10,12-13H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole?
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole has a molecular weight of 276.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole is sourced from PubChem (CID 113479126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).