4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole

C15H20Cl2N2 — CID 104838543

IUPAC4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H20Cl2N2/c1-11(2)6-3-4-9-19-13-8-5-7-12(17)15(13)18-14(19)10-16/h5,7-8,11H,3-4,6,9-10H2,1-2H3
InChIKeyOOTQXFPPVQKNDB-UHFFFAOYSA-N
MW299.25 g/mol
LogP5.25
Rot. Bonds6

About 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole

4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole (PubChem CID 104838543) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
PubChem CID104838543
Molecular FormulaC15H20Cl2N2
Molecular Weight299.25 g/mol
Exact Mass298.10
IUPAC Name4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H20Cl2N2/c1-11(2)6-3-4-9-19-13-8-5-7-12(17)15(13)18-14(19)10-16/h5,7-8,11H,3-4,6,9-10H2,1-2H3
InChIKeyOOTQXFPPVQKNDB-UHFFFAOYSA-N
XLogP5.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816942
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 104837980
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-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
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
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole (CID 104838543) is 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole is CC(C)CCCCn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole?
The InChIKey is OOTQXFPPVQKNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c1-11(2)6-3-4-9-19-13-8-5-7-12(17)15(13)18-14(19)10-16/h5,7-8,11H,3-4,6,9-10H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole has a molecular weight of 299.25 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole is sourced from PubChem (CID 104838543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).