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

C16H22Cl2N2 — CID 104838544

IUPAC4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2/c1-11(2)7-4-5-10-20-14-9-6-8-13(18)15(14)19-16(20)12(3)17/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyKGLBXVASQYHMFH-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.82
Rot. Bonds6

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

4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole (PubChem CID 104838544) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
PubChem CID104838544
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(C(C)Cl)nc2c(Cl)cccc21
InChIInChI=1S/C16H22Cl2N2/c1-11(2)7-4-5-10-20-14-9-6-8-13(18)15(14)19-16(20)12(3)17/h6,8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyKGLBXVASQYHMFH-UHFFFAOYSA-N
XLogP5.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.82
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

2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
4-chloro-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816942
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
4-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 104837994

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole (CID 104838544) is 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole is CC(C)CCCCn1c(C(C)Cl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
The InChIKey is KGLBXVASQYHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-11(2)7-4-5-10-20-14-9-6-8-13(18)15(14)19-16(20)12(3)17/h6,8-9,11-12H,4-5,7,10H2,1-3H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole?
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole has a molecular weight of 313.27 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole is sourced from PubChem (CID 104838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).