6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole

C13H16BrClN2O — CID 65346146

IUPAC6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
SMILESCOCC(C)Cn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H16BrClN2O/c1-9(8-18-2)7-17-12-5-10(14)3-4-11(12)16-13(17)6-15/h3-5,9H,6-8H2,1-2H3
InChIKeyIZXQUQAJIOBZTE-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.82
Rot. Bonds5

About 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole

6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole (PubChem CID 65346146) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
PubChem CID65346146
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
SMILESCOCC(C)Cn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H16BrClN2O/c1-9(8-18-2)7-17-12-5-10(14)3-4-11(12)16-13(17)6-15/h3-5,9H,6-8H2,1-2H3
InChIKeyIZXQUQAJIOBZTE-UHFFFAOYSA-N
XLogP3.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.82
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

6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole
CID 113479176
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
6-chloro-2-(1-chloroethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113316345
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
(2S)-3-(6-bromo-2-methylbenzimidazol-1-yl)-2-methylpropan-1-ol
CID 151353304
6-fluoro-1-(3-methoxy-2-methylpropyl)benzimidazol-2-amine
CID 62376506
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 65345086

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole (CID 65346146) is 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole is COCC(C)Cn1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The InChIKey is IZXQUQAJIOBZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-9(8-18-2)7-17-12-5-10(14)3-4-11(12)16-13(17)6-15/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole has a molecular weight of 331.64 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole is sourced from PubChem (CID 65346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).