1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole

C17H16BrClN2 — CID 115553491

IUPAC1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3cccc(C)c32)cc1Br
InChIInChI=1S/C17H16BrClN2/c1-11-6-7-13(10-14(11)18)21-16(8-9-19)20-15-5-3-4-12(2)17(15)21/h3-7,10H,8-9H2,1-2H3
InChIKeyYMVBWLSVQMURTB-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.19
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole

1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole (PubChem CID 115553491) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
PubChem CID115553491
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3cccc(C)c32)cc1Br
InChIInChI=1S/C17H16BrClN2/c1-11-6-7-13(10-14(11)18)21-16(8-9-19)20-15-5-3-4-12(2)17(15)21/h3-7,10H,8-9H2,1-2H3
InChIKeyYMVBWLSVQMURTB-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-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 104780083
2-(2-chloroethyl)-1-(3-ethylphenyl)-7-methylbenzimidazole
CID 115552870
2-(2-chloroethyl)-1-(2,6-dibromophenyl)-7-methylbenzimidazole
CID 107601522
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 104780082
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553755
1-(3-bromo-4-methylphenyl)-7-methylbenzimidazol-2-amine
CID 115552506
1-(2-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552908
6-bromo-3-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)imidazo[4,5-b]pyridine
CID 79279729
2-(2-chloroethyl)-1-(2,3-dichlorophenyl)-7-methylbenzimidazole
CID 115552896
2-(2-chloroethyl)-1-(2,4-dichlorophenyl)-7-methylbenzimidazole
CID 115552924
7-chloro-2-(2-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
CID 43667107
7-chloro-2-(2-chloroethyl)-1-(3-iodophenyl)benzimidazole
CID 43666832

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole (CID 115553491) is 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole is Cc1ccc(-n2c(CCCl)nc3cccc(C)c32)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
The InChIKey is YMVBWLSVQMURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-11-6-7-13(10-14(11)18)21-16(8-9-19)20-15-5-3-4-12(2)17(15)21/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole?
1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-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-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole is sourced from PubChem (CID 115553491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).