2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole

C17H25ClN2 — CID 115553265

IUPAC2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole
SMILESCc1cccc2nc(CCl)n(C(C)(C)CC(C)(C)C)c12
InChIInChI=1S/C17H25ClN2/c1-12-8-7-9-13-15(12)20(14(10-18)19-13)17(5,6)11-16(2,3)4/h7-9H,10-11H2,1-6H3
InChIKeyRDLPLFXEQDQYMF-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.25
Rot. Bonds3

About 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole

2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole (PubChem CID 115553265) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole
PubChem CID115553265
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole
SMILESCc1cccc2nc(CCl)n(C(C)(C)CC(C)(C)C)c12
InChIInChI=1S/C17H25ClN2/c1-12-8-7-9-13-15(12)20(14(10-18)19-13)17(5,6)11-16(2,3)4/h7-9H,10-11H2,1-6H3
InChIKeyRDLPLFXEQDQYMF-UHFFFAOYSA-N
XLogP5.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.25
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

2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
7-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-amine
CID 115552225
2-(chloromethyl)-7-methyl-1-(2-methylpentan-3-yl)benzimidazole
CID 113334040
2-(chloromethyl)-1-(3-chloro-2-methylphenyl)-7-methylbenzimidazole
CID 115552935
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-7-methylbenzimidazole
CID 106900384
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 115552971
2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole
CID 115553000
2-(chloromethyl)-7-methyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763412

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole (CID 115553265) is 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole is Cc1cccc2nc(CCl)n(C(C)(C)CC(C)(C)C)c12.
What is the InChIKey of 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
The InChIKey is RDLPLFXEQDQYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-12-8-7-9-13-15(12)20(14(10-18)19-13)17(5,6)11-16(2,3)4/h7-9H,10-11H2,1-6H3.
What are the key properties of 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole?
2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole has a molecular weight of 292.85 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-methyl-1-(2,4,4-trimethylpentan-2-yl)benzimidazole is sourced from PubChem (CID 115553265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).