4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole

C14H17Cl2N3 — CID 104838062

IUPAC4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
SMILESClCc1nc2c(Cl)cccc2n1CCN1CCCC1
InChIInChI=1S/C14H17Cl2N3/c15-10-13-17-14-11(16)4-3-5-12(14)19(13)9-8-18-6-1-2-7-18/h3-5H,1-2,6-10H2
InChIKeyUUKXIYNJLDGXPS-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole

4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole (PubChem CID 104838062) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
PubChem CID104838062
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
SMILESClCc1nc2c(Cl)cccc2n1CCN1CCCC1
InChIInChI=1S/C14H17Cl2N3/c15-10-13-17-14-11(16)4-3-5-12(14)19(13)9-8-18-6-1-2-7-18/h3-5H,1-2,6-10H2
InChIKeyUUKXIYNJLDGXPS-UHFFFAOYSA-N
XLogP3.52
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.52
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

1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 104838625
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326615
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole (CID 104838062) is 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole is ClCc1nc2c(Cl)cccc2n1CCN1CCCC1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
The InChIKey is UUKXIYNJLDGXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c15-10-13-17-14-11(16)4-3-5-12(14)19(13)9-8-18-6-1-2-7-18/h3-5H,1-2,6-10H2.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole has a molecular weight of 298.22 g/mol, XLogP of 3.52, 4 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-(2-pyrrolidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 104838062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).