6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole

C16H22BrClN2 — CID 115326631

IUPAC6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C16H22BrClN2/c1-11(2)6-4-5-9-20-15-10-13(17)7-8-14(15)19-16(20)12(3)18/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyBSSZAIXLWTVQCU-UHFFFAOYSA-N
MW357.72 g/mol
LogP5.92
Rot. Bonds6

About 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole

6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole (PubChem CID 115326631) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
PubChem CID115326631
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C16H22BrClN2/c1-11(2)6-4-5-9-20-15-10-13(17)7-8-14(15)19-16(20)12(3)18/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyBSSZAIXLWTVQCU-UHFFFAOYSA-N
XLogP5.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
6-bromo-2-(1-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479145
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
2-(1-chloroethyl)-1-(5-methylhexyl)imidazo[4,5-c]pyridine
CID 115326628
6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873445
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 65345135
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
2-(1-chloroethyl)-1-(7-methyloctyl)imidazo[4,5-c]pyridine
CID 107817087
5-bromo-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 115326558
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole (CID 115326631) is 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole is CC(C)CCCCn1c(C(C)Cl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
The InChIKey is BSSZAIXLWTVQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/c1-11(2)6-4-5-9-20-15-10-13(17)7-8-14(15)19-16(20)12(3)18/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole has a molecular weight of 357.72 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole is sourced from PubChem (CID 115326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).