2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole

C16H21ClN2O — CID 43667623

IUPAC2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2C(C)C1CCCO1
InChIInChI=1S/C16H21ClN2O/c1-10-6-7-14-13(9-10)18-16(11(2)17)19(14)12(3)15-5-4-8-20-15/h6-7,9,11-12,15H,4-5,8H2,1-3H3
InChIKeyXCHKLGHYQWMMFO-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.38
Rot. Bonds3

About 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole

2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole (PubChem CID 43667623) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole
PubChem CID43667623
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2C(C)C1CCCO1
InChIInChI=1S/C16H21ClN2O/c1-10-6-7-14-13(9-10)18-16(11(2)17)19(14)12(3)15-5-4-8-20-15/h6-7,9,11-12,15H,4-5,8H2,1-3H3
InChIKeyXCHKLGHYQWMMFO-UHFFFAOYSA-N
XLogP4.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667615
5-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazol-2-amine
CID 43662119
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole
CID 55221405
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
CID 113479126
2-tert-butyl-1-[1-(oxolan-2-yl)ethyl]benzimidazol-5-amine
CID 62507702
2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
CID 63545213
2-(2-chloroethyl)-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667620
6-methyl-3-[1-(oxolan-2-yl)ethyl]imidazo[4,5-b]pyridin-2-amine
CID 79301180
2-(1-chloroethyl)-1-(2-methoxycyclopentyl)-5-methylbenzimidazole
CID 62087569
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63958886
2-(1-chloroethyl)-1-(1-cyclopropylethyl)-5-(trifluoromethyl)benzimidazole
CID 115502219

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole (CID 43667623) is 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2C(C)C1CCCO1.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole?
The InChIKey is XCHKLGHYQWMMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-10-6-7-14-13(9-10)18-16(11(2)17)19(14)12(3)15-5-4-8-20-15/h6-7,9,11-12,15H,4-5,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole?
2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole has a molecular weight of 292.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole is sourced from PubChem (CID 43667623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).