1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole

C17H16BrClN2 — CID 43667361

IUPAC1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2-c1ccc(Br)c(C)c1
InChIInChI=1S/C17H16BrClN2/c1-11-3-6-16-15(9-11)20-17(7-8-19)21(16)13-4-5-14(18)12(2)10-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOKYFNAXHMSMTFV-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.19
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole

1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole (PubChem CID 43667361) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
PubChem CID43667361
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2-c1ccc(Br)c(C)c1
InChIInChI=1S/C17H16BrClN2/c1-11-3-6-16-15(9-11)20-17(7-8-19)21(16)13-4-5-14(18)12(2)10-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOKYFNAXHMSMTFV-UHFFFAOYSA-N
XLogP5.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.69
LogP ≤ 55.19
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

1-(3-bromophenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43666700
1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
CID 107614232
2-(2-chloroethyl)-1-(4-ethylphenyl)-5-methylbenzimidazole
CID 43666954
3-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridine
CID 81139806
1-(5-bromo-2-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43806442
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
CID 66088874
1-(2-bromo-5-methylphenyl)-2-(2-chloroethyl)benzimidazole
CID 82766388
2-(2-chloroethyl)-1-(2-chloro-5-methylphenyl)-5-methylbenzimidazole
CID 107637799
3-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine
CID 79276192
5-bromo-2-(2-chloroethyl)-1-(3,4-dichlorophenyl)benzimidazole
CID 43666790
1-(3-bromo-5-methylphenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
CID 107576187
2-(2-chloroethyl)-1-(2-fluorophenyl)-5-methylbenzimidazole
CID 43666918

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole (CID 43667361) is 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCCl)n2-c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole?
The InChIKey is OKYFNAXHMSMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-11-3-6-16-15(9-11)20-17(7-8-19)21(16)13-4-5-14(18)12(2)10-13/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole?
1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole has a molecular weight of 363.69 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole is sourced from PubChem (CID 43667361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).