4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole

C13H16Cl2N2O — CID 113459144

IUPAC4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
SMILESCOCC(C)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H16Cl2N2O/c1-9(8-18-2)7-17-11-5-3-4-10(15)13(11)16-12(17)6-14/h3-5,9H,6-8H2,1-2H3
InChIKeyZUILNRYNMVHKIO-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.71
Rot. Bonds5

About 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole

4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole (PubChem CID 113459144) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
PubChem CID113459144
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
SMILESCOCC(C)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H16Cl2N2O/c1-9(8-18-2)7-17-11-5-3-4-10(15)13(11)16-12(17)6-14/h3-5,9H,6-8H2,1-2H3
InChIKeyZUILNRYNMVHKIO-UHFFFAOYSA-N
XLogP3.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.71
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

2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 65346146
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole (CID 113459144) is 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole is COCC(C)Cn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The InChIKey is ZUILNRYNMVHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-9(8-18-2)7-17-11-5-3-4-10(15)13(11)16-12(17)6-14/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole has a molecular weight of 287.19 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole is sourced from PubChem (CID 113459144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).