5-chloro-2-(chloromethyl)-1-octylbenzimidazole

C16H22Cl2N2 — CID 115569202

IUPAC5-chloro-2-(chloromethyl)-1-octylbenzimidazole
SMILESCCCCCCCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H22Cl2N2/c1-2-3-4-5-6-7-10-20-15-9-8-13(18)11-14(15)19-16(20)12-17/h8-9,11H,2-7,10,12H2,1H3
InChIKeyMOIXRCLLUSLFAB-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.79
Rot. Bonds8

About 5-chloro-2-(chloromethyl)-1-octylbenzimidazole

5-chloro-2-(chloromethyl)-1-octylbenzimidazole (PubChem CID 115569202) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-octylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-octylbenzimidazole
PubChem CID115569202
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name5-chloro-2-(chloromethyl)-1-octylbenzimidazole
SMILESCCCCCCCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H22Cl2N2/c1-2-3-4-5-6-7-10-20-15-9-8-13(18)11-14(15)19-16(20)12-17/h8-9,11H,2-7,10,12H2,1H3
InChIKeyMOIXRCLLUSLFAB-UHFFFAOYSA-N
XLogP5.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.79
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

3-(5-chloro-1-hexylbenzimidazol-2-yl)propan-1-amine
CID 82332507
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2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
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2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
6-chloro-1-dodecyl-2-methylbenzimidazole
CID 139664986
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-octylbenzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-octylbenzimidazole (CID 115569202) is 5-chloro-2-(chloromethyl)-1-octylbenzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-octylbenzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-octylbenzimidazole is CCCCCCCCn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-octylbenzimidazole?
The InChIKey is MOIXRCLLUSLFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-2-3-4-5-6-7-10-20-15-9-8-13(18)11-14(15)19-16(20)12-17/h8-9,11H,2-7,10,12H2,1H3.
What are the key properties of 5-chloro-2-(chloromethyl)-1-octylbenzimidazole?
5-chloro-2-(chloromethyl)-1-octylbenzimidazole has a molecular weight of 313.27 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-octylbenzimidazole is sourced from PubChem (CID 115569202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).