4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole

C15H20Cl2N2 — CID 104838350

IUPAC4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
SMILESCCC(C)CC(C)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H20Cl2N2/c1-4-10(2)8-11(3)19-13-7-5-6-12(17)15(13)18-14(19)9-16/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyAMUGGAIUHXWTOZ-UHFFFAOYSA-N
MW299.25 g/mol
LogP5.43
Rot. Bonds5

About 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole

4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole (PubChem CID 104838350) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
PubChem CID104838350
Molecular FormulaC15H20Cl2N2
Molecular Weight299.25 g/mol
Exact Mass298.10
IUPAC Name4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
SMILESCCC(C)CC(C)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H20Cl2N2/c1-4-10(2)8-11(3)19-13-7-5-6-12(17)15(13)18-14(19)9-16/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyAMUGGAIUHXWTOZ-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.25
LogP ≤ 55.43
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-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838352
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576
4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
CID 104837884
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole (CID 104838350) is 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole is CCC(C)CC(C)n1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole?
The InChIKey is AMUGGAIUHXWTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c1-4-10(2)8-11(3)19-13-7-5-6-12(17)15(13)18-14(19)9-16/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole has a molecular weight of 299.25 g/mol, XLogP of 5.43, 5 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-(4-methylhexan-2-yl)benzimidazole is sourced from PubChem (CID 104838350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).