2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole

C17H25ClN2 — CID 83144293

IUPAC2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(CC(C)C(C)(C)C)c2c1
InChIInChI=1S/C17H25ClN2/c1-11-7-8-14-15(9-11)20(16(19-14)13(3)18)10-12(2)17(4,5)6/h7-9,12-13H,10H2,1-6H3
InChIKeyAWXXMQPZLGQVRW-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.33
Rot. Bonds3

About 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole

2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole (PubChem CID 83144293) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
PubChem CID83144293
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(CC(C)C(C)(C)C)c2c1
InChIInChI=1S/C17H25ClN2/c1-11-7-8-14-15(9-11)20(16(19-14)13(3)18)10-12(2)17(4,5)6/h7-9,12-13H,10H2,1-6H3
InChIKeyAWXXMQPZLGQVRW-UHFFFAOYSA-N
XLogP5.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.33
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

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
CID 115357064
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873688
2-(1-chloroethyl)-6-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701298
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339107
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
2-(chloromethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906911

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole (CID 83144293) is 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole is Cc1ccc2nc(C(C)Cl)n(CC(C)C(C)(C)C)c2c1.
What is the InChIKey of 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole?
The InChIKey is AWXXMQPZLGQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-11-7-8-14-15(9-11)20(16(19-14)13(3)18)10-12(2)17(4,5)6/h7-9,12-13H,10H2,1-6H3.
What are the key properties of 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole?
2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole has a molecular weight of 292.85 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole is sourced from PubChem (CID 83144293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).