5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole

C17H16BrClN2 — CID 63546320

IUPAC5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
SMILESCc1ccccc1C(C)n1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C17H16BrClN2/c1-11-5-3-4-6-14(11)12(2)21-16-8-7-13(18)9-15(16)20-17(21)10-19/h3-9,12H,10H2,1-2H3
InChIKeyDFVSSUPMROJAFK-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.46
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole

5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole (PubChem CID 63546320) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
PubChem CID63546320
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
SMILESCc1ccccc1C(C)n1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C17H16BrClN2/c1-11-5-3-4-6-14(11)12(2)21-16-8-7-13(18)9-15(16)20-17(21)10-19/h3-9,12H,10H2,1-2H3
InChIKeyDFVSSUPMROJAFK-UHFFFAOYSA-N
XLogP5.46
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 ≤ 55.46
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

6-bromo-2-(chloromethyl)-3-[1-(2-methylphenyl)ethyl]imidazo[4,5-b]pyridine
CID 79280249
6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
CID 115471272
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
1-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-fluorobenzimidazole
CID 63546662
5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole
CID 79754736
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
2-(chloromethyl)-5-fluoro-1-(1-phenylethyl)benzimidazole
CID 43660125
2-(chloromethyl)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
2-(chloromethyl)-1-[1-(furan-2-yl)ethyl]-5-methylbenzimidazole
CID 43661155
5-bromo-2-(2-chloroethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545579
5-bromo-2-(2-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 63926124
6-bromo-2-(chloromethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 65346159

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole (CID 63546320) is 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole is Cc1ccccc1C(C)n1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
The InChIKey is DFVSSUPMROJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-11-5-3-4-6-14(11)12(2)21-16-8-7-13(18)9-15(16)20-17(21)10-19/h3-9,12H,10H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole has a molecular weight of 363.69 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole is sourced from PubChem (CID 63546320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).