2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole

C17H23ClN2 — CID 114548609

IUPAC2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2C1CCC(C)(C)C1
InChIInChI=1S/C17H23ClN2/c1-11-5-6-15-14(9-11)19-16(12(2)18)20(15)13-7-8-17(3,4)10-13/h5-6,9,12-13H,7-8,10H2,1-4H3
InChIKeyURQOIKYRLAZGTJ-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.40
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole

2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole (PubChem CID 114548609) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole
PubChem CID114548609
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2C1CCC(C)(C)C1
InChIInChI=1S/C17H23ClN2/c1-11-5-6-15-14(9-11)19-16(12(2)18)20(15)13-7-8-17(3,4)10-13/h5-6,9,12-13H,7-8,10H2,1-4H3
InChIKeyURQOIKYRLAZGTJ-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.40
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-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole (CID 114548609) is 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2C1CCC(C)(C)C1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole?
The InChIKey is URQOIKYRLAZGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-11-5-6-15-14(9-11)19-16(12(2)18)20(15)13-7-8-17(3,4)10-13/h5-6,9,12-13H,7-8,10H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole?
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole has a molecular weight of 290.84 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole is sourced from PubChem (CID 114548609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).