2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole

C16H21ClN2 — CID 114548613

IUPAC2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole
SMILESCC(Cl)c1nc2ccccc2n1C1CCC(C)(C)C1
InChIInChI=1S/C16H21ClN2/c1-11(17)15-18-13-6-4-5-7-14(13)19(15)12-8-9-16(2,3)10-12/h4-7,11-12H,8-10H2,1-3H3
InChIKeyRKEYOISFORJFHH-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.09
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole

2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole (PubChem CID 114548613) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole
PubChem CID114548613
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole
SMILESCC(Cl)c1nc2ccccc2n1C1CCC(C)(C)C1
InChIInChI=1S/C16H21ClN2/c1-11(17)15-18-13-6-4-5-7-14(13)19(15)12-8-9-16(2,3)10-12/h4-7,11-12H,8-10H2,1-3H3
InChIKeyRKEYOISFORJFHH-UHFFFAOYSA-N
XLogP5.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole
CID 114548609
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81141461
2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
CID 61478078
2-(1-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 43666537
5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 114548654
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
1-(1-cyclopropylbenzimidazol-2-yl)-2-methylbutan-1-amine
CID 43142729
5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 114548670
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole (CID 114548613) is 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole is CC(Cl)c1nc2ccccc2n1C1CCC(C)(C)C1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole?
The InChIKey is RKEYOISFORJFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-11(17)15-18-13-6-4-5-7-14(13)19(15)12-8-9-16(2,3)10-12/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole?
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole has a molecular weight of 276.81 g/mol, XLogP of 5.09, 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)benzimidazole is sourced from PubChem (CID 114548613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).