2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole

C17H25ClN2 — CID 107817160

IUPAC2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
SMILESCCCCC(CC)Cn1c(C(C)Cl)nc2ccccc21
InChIInChI=1S/C17H25ClN2/c1-4-6-9-14(5-2)12-20-16-11-8-7-10-15(16)19-17(20)13(3)18/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3
InChIKeyQYMGOAOGLPOSKW-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.55
Rot. Bonds7

About 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole

2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole (PubChem CID 107817160) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
PubChem CID107817160
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
SMILESCCCCC(CC)Cn1c(C(C)Cl)nc2ccccc21
InChIInChI=1S/C17H25ClN2/c1-4-6-9-14(5-2)12-20-16-11-8-7-10-15(16)19-17(20)13(3)18/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3
InChIKeyQYMGOAOGLPOSKW-UHFFFAOYSA-N
XLogP5.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.55
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

7-chloro-2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817174
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494128
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413
1-(1-nonylbenzimidazol-2-yl)ethanamine
CID 82024716
1-(1-propylbenzimidazol-2-yl)pentan-1-amine
CID 43470293
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
bis(1-butyl-2-[1-(1-butylbenzimidazol-2-yl)pentyl]benzimidazole);bis(dichloronickel);methane
CID 158515272
1-butyl-2-[1-(1-butylbenzimidazol-2-yl)butyl]benzimidazole
CID 101260842
(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]propan-1-ol
CID 40699134
2-(1-chloroethyl)-1-[2-(4-chlorophenyl)ethyl]benzimidazole
CID 63545217
2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 43667459

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole (CID 107817160) is 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole is CCCCC(CC)Cn1c(C(C)Cl)nc2ccccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
The InChIKey is QYMGOAOGLPOSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-4-6-9-14(5-2)12-20-16-11-8-7-10-15(16)19-17(20)13(3)18/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole?
2-(1-chloroethyl)-1-(2-ethylhexyl)benzimidazole has a molecular weight of 292.85 g/mol, XLogP of 5.55, 7 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-ethylhexyl)benzimidazole is sourced from PubChem (CID 107817160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).