5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole

C16H15BrClN3 — CID 62990728

IUPAC5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCCl)nc3cc(Br)ccc32)cn1
InChIInChI=1S/C16H15BrClN3/c1-11-2-3-12(9-19-11)10-21-15-5-4-13(17)8-14(15)20-16(21)6-7-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyLBQLWKWSTOEFQT-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.33
Rot. Bonds4

About 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole

5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole (PubChem CID 62990728) has the molecular formula C16H15BrClN3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
PubChem CID62990728
Molecular FormulaC16H15BrClN3
Molecular Weight364.67 g/mol
Exact Mass363.01
IUPAC Name5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCCl)nc3cc(Br)ccc32)cn1
InChIInChI=1S/C16H15BrClN3/c1-11-2-3-12(9-19-11)10-21-15-5-4-13(17)8-14(15)20-16(21)6-7-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyLBQLWKWSTOEFQT-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.33
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

5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
5-bromo-2-(2-chloroethyl)-1-(pyridin-3-ylmethyl)benzimidazole
CID 43666644
6-bromo-2-(2-chloroethyl)-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
CID 65346016
5-bromo-2-(2-chloroethyl)-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106897013
4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63823547
2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62991268
5-bromo-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 43666409
2-(2-chloroethyl)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]benzimidazole
CID 62847056
6-bromo-1-[(6-methyl-3-pyridinyl)methyl]benzimidazol-2-amine
CID 65344818
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829
3-[(3-bromophenyl)methyl]-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine
CID 79279280

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole (CID 62990728) is 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole is Cc1ccc(Cn2c(CCCl)nc3cc(Br)ccc32)cn1.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
The InChIKey is LBQLWKWSTOEFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3/c1-11-2-3-12(9-19-11)10-21-15-5-4-13(17)8-14(15)20-16(21)6-7-18/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole has a molecular weight of 364.67 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 62990728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).