2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole

C14H17ClN2O2 — CID 115553084

IUPAC2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCl)n(CC3COCCO3)c12
InChIInChI=1S/C14H17ClN2O2/c1-10-3-2-4-12-14(10)17(13(7-15)16-12)8-11-9-18-5-6-19-11/h2-4,11H,5-9H2,1H3
InChIKeyIFMBRVXBCFFMCZ-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.50
Rot. Bonds3

About 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole

2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole (PubChem CID 115553084) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole
PubChem CID115553084
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(CCl)n(CC3COCCO3)c12
InChIInChI=1S/C14H17ClN2O2/c1-10-3-2-4-12-14(10)17(13(7-15)16-12)8-11-9-18-5-6-19-11/h2-4,11H,5-9H2,1H3
InChIKeyIFMBRVXBCFFMCZ-UHFFFAOYSA-N
XLogP2.50
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 115552971
2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole
CID 106004974
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
CID 54908528
2-(chloromethyl)-7-methyl-1-(2-thiophen-2-ylethyl)benzimidazole
CID 115552755
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-7-methylbenzimidazole
CID 106900384
2-(chloromethyl)-7-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113334051
2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322790
2-(chloromethyl)-7-methyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763412
2-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 115553277

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole (CID 115553084) is 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole is Cc1cccc2nc(CCl)n(CC3COCCO3)c12.
What is the InChIKey of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole?
The InChIKey is IFMBRVXBCFFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-10-3-2-4-12-14(10)17(13(7-15)16-12)8-11-9-18-5-6-19-11/h2-4,11H,5-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole?
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole has a molecular weight of 280.75 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole is sourced from PubChem (CID 115553084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).