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

C15H13Cl2N3 — CID 104837726

IUPAC4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
SMILESClCc1nc2c(Cl)cccc2n1CCc1ccncc1
InChIInChI=1S/C15H13Cl2N3/c16-10-14-19-15-12(17)2-1-3-13(15)20(14)9-6-11-4-7-18-8-5-11/h1-5,7-8H,6,9-10H2
InChIKeyMLLWTZXGVHWTFD-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.07
Rot. Bonds4

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

4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole (PubChem CID 104837726) has the molecular formula C15H13Cl2N3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
PubChem CID104837726
Molecular FormulaC15H13Cl2N3
Molecular Weight306.20 g/mol
Exact Mass305.05
IUPAC Name4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
SMILESClCc1nc2c(Cl)cccc2n1CCc1ccncc1
InChIInChI=1S/C15H13Cl2N3/c16-10-14-19-15-12(17)2-1-3-13(15)20(14)9-6-11-4-7-18-8-5-11/h1-5,7-8H,6,9-10H2
InChIKeyMLLWTZXGVHWTFD-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.07
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-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
4-chloro-2-(chloromethyl)-1-(pyridin-2-ylmethyl)benzimidazole
CID 104837373
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole (CID 104837726) is 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole is ClCc1nc2c(Cl)cccc2n1CCc1ccncc1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole?
The InChIKey is MLLWTZXGVHWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3/c16-10-14-19-15-12(17)2-1-3-13(15)20(14)9-6-11-4-7-18-8-5-11/h1-5,7-8H,6,9-10H2.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole has a molecular weight of 306.20 g/mol, XLogP of 4.07, 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-pyridin-4-ylethyl)benzimidazole is sourced from PubChem (CID 104837726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).