2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole

C17H25ClN2 — CID 106020241

IUPAC2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
SMILESCCCCC(CCC)n1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C17H25ClN2/c1-4-6-8-14(7-5-2)20-16-10-9-13(3)11-15(16)19-17(20)12-18/h9-11,14H,4-8,12H2,1-3H3
InChIKeyKEDVZWWLWFVIKH-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.61
Rot. Bonds7

About 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole

2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole (PubChem CID 106020241) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
PubChem CID106020241
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
SMILESCCCCC(CCC)n1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C17H25ClN2/c1-4-6-8-14(7-5-2)20-16-10-9-13(3)11-15(16)19-17(20)12-18/h9-11,14H,4-8,12H2,1-3H3
InChIKeyKEDVZWWLWFVIKH-UHFFFAOYSA-N
XLogP5.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.61
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

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CID 5309446
Clemizole
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Chlormidazole
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5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
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4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
CID 445756
CID 321677
CID 321677
1-Benzyl-1H-benzimidazole
CID 563347
Stk857277
CID 950737
1-Benzyl-2-phenylbenzimidazole
CID 1221687
1,2-Dimethylbenzimidazole
CID 312693
1-Benzyl-2-methylbenzimidazole
CID 759305
2-Cyclohexyl-1-methylbenzimidazole
CID 2991075

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole (CID 106020241) is 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole is CCCCC(CCC)n1c(CCl)nc2cc(C)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole?
The InChIKey is KEDVZWWLWFVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-4-6-8-14(7-5-2)20-16-10-9-13(3)11-15(16)19-17(20)12-18/h9-11,14H,4-8,12H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole?
2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole has a molecular weight of 292.85 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole is sourced from PubChem (CID 106020241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).