2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole

C16H15ClN2O — CID 43660372

IUPAC2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3cc(C)ccc32)cc1
InChIInChI=1S/C16H15ClN2O/c1-11-3-8-15-14(9-11)18-16(10-17)19(15)12-4-6-13(20-2)7-5-12/h3-9H,10H2,1-2H3
InChIKeyXIQAZGSFLGMEGW-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.08
Rot. Bonds3

About 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole

2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole (PubChem CID 43660372) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
PubChem CID43660372
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3cc(C)ccc32)cc1
InChIInChI=1S/C16H15ClN2O/c1-11-3-8-15-14(9-11)18-16(10-17)19(15)12-4-6-13(20-2)7-5-12/h3-9H,10H2,1-2H3
InChIKeyXIQAZGSFLGMEGW-UHFFFAOYSA-N
XLogP4.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.08
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-(chloromethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43660368
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660941
2-(chloromethyl)-5-methyl-1-(3,4,5-trifluorophenyl)benzimidazole
CID 63547219
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43666710
1-(3-methoxyphenyl)-5-methyl-2-propylbenzimidazole
CID 143683886
1-(3-chloro-5-fluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 107368467
1-(5-bromo-2-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 63546504
2-(2-chloroethyl)-1-(4-ethylphenyl)-5-methylbenzimidazole
CID 43666954
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole
CID 107622390
1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660921
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole (CID 43660372) is 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole is COc1ccc(-n2c(CCl)nc3cc(C)ccc32)cc1.
What is the InChIKey of 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
The InChIKey is XIQAZGSFLGMEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11-3-8-15-14(9-11)18-16(10-17)19(15)12-4-6-13(20-2)7-5-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole has a molecular weight of 286.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole is sourced from PubChem (CID 43660372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).