1-butyl-4-chloro-2-(chloromethyl)benzimidazole

C12H14Cl2N2 — CID 104837320

IUPAC1-butyl-4-chloro-2-(chloromethyl)benzimidazole
SMILESCCCCn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C12H14Cl2N2/c1-2-3-7-16-10-6-4-5-9(14)12(10)15-11(16)8-13/h4-6H,2-3,7-8H2,1H3
InChIKeyYWNWZJRLHUCGJM-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.23
Rot. Bonds4

About 1-butyl-4-chloro-2-(chloromethyl)benzimidazole

1-butyl-4-chloro-2-(chloromethyl)benzimidazole (PubChem CID 104837320) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-butyl-4-chloro-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name1-butyl-4-chloro-2-(chloromethyl)benzimidazole
PubChem CID104837320
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name1-butyl-4-chloro-2-(chloromethyl)benzimidazole
SMILESCCCCn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C12H14Cl2N2/c1-2-3-7-16-10-6-4-5-9(14)12(10)15-11(16)8-13/h4-6H,2-3,7-8H2,1H3
InChIKeyYWNWZJRLHUCGJM-UHFFFAOYSA-N
XLogP4.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chloro-2-(chloromethyl)benzimidazole?
The IUPAC name of 1-butyl-4-chloro-2-(chloromethyl)benzimidazole (CID 104837320) is 1-butyl-4-chloro-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 1-butyl-4-chloro-2-(chloromethyl)benzimidazole?
The canonical SMILES for 1-butyl-4-chloro-2-(chloromethyl)benzimidazole is CCCCn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 1-butyl-4-chloro-2-(chloromethyl)benzimidazole?
The InChIKey is YWNWZJRLHUCGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-2-3-7-16-10-6-4-5-9(14)12(10)15-11(16)8-13/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 1-butyl-4-chloro-2-(chloromethyl)benzimidazole?
1-butyl-4-chloro-2-(chloromethyl)benzimidazole has a molecular weight of 257.16 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chloro-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 104837320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).