4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole

C13H15Cl2N3 — CID 104837772

IUPAC4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
SMILESCN1CCC(n2c(CCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C13H15Cl2N3/c1-17-6-5-9(8-17)18-11-4-2-3-10(15)13(11)16-12(18)7-14/h2-4,9H,5-8H2,1H3
InChIKeyZRGBMRWXYXLSRQ-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.31
Rot. Bonds2

About 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole

4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole (PubChem CID 104837772) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
PubChem CID104837772
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
SMILESCN1CCC(n2c(CCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C13H15Cl2N3/c1-17-6-5-9(8-17)18-11-4-2-3-10(15)13(11)16-12(18)7-14/h2-4,9H,5-8H2,1H3
InChIKeyZRGBMRWXYXLSRQ-UHFFFAOYSA-N
XLogP3.31
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.31
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

4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837771
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
4-chloro-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)benzimidazole
CID 104837942
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 61222380
4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
CID 104837704
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770
4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
4-chloro-2-(chloromethyl)-1-(3-ethyl-2-methylcyclopentyl)benzimidazole
CID 104838303
4-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]pyrrolidin-2-one
CID 106187717
5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
CID 79300635
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole (CID 104837772) is 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole is CN1CCC(n2c(CCl)nc3c(Cl)cccc32)C1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The InChIKey is ZRGBMRWXYXLSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-17-6-5-9(8-17)18-11-4-2-3-10(15)13(11)16-12(18)7-14/h2-4,9H,5-8H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole has a molecular weight of 284.19 g/mol, XLogP of 3.31, 2 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-(1-methylpyrrolidin-3-yl)benzimidazole is sourced from PubChem (CID 104837772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).