2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole

C16H21ClN2O — CID 106004974

IUPAC2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole
SMILESCc1cccc2nc(CCl)n(CCC3CCCCO3)c12
InChIInChI=1S/C16H21ClN2O/c1-12-5-4-7-14-16(12)19(15(11-17)18-14)9-8-13-6-2-3-10-20-13/h4-5,7,13H,2-3,6,8-11H2,1H3
InChIKeyOZLNSDBTGXTAGJ-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.04
Rot. Bonds4

About 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole

2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole (PubChem CID 106004974) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole
PubChem CID106004974
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole
SMILESCc1cccc2nc(CCl)n(CCC3CCCCO3)c12
InChIInChI=1S/C16H21ClN2O/c1-12-5-4-7-14-16(12)19(15(11-17)18-14)9-8-13-6-2-3-10-20-13/h4-5,7,13H,2-3,6,8-11H2,1H3
InChIKeyOZLNSDBTGXTAGJ-UHFFFAOYSA-N
XLogP4.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
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CID 115553084
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
2-(chloromethyl)-7-methyl-1-(2-thiophen-2-ylethyl)benzimidazole
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2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-(chloromethyl)-7-methyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763412
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-7-methylbenzimidazole
CID 106900384
2-(chloromethyl)-7-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113334051
1-[2-(oxolan-2-yl)ethyl]-2-propylbenzimidazole
CID 116626992
N-[2-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 115553019
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CID 115553277

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole (CID 106004974) is 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole is Cc1cccc2nc(CCl)n(CCC3CCCCO3)c12.
What is the InChIKey of 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole?
The InChIKey is OZLNSDBTGXTAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-12-5-4-7-14-16(12)19(15(11-17)18-14)9-8-13-6-2-3-10-20-13/h4-5,7,13H,2-3,6,8-11H2,1H3.
What are the key properties of 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole?
2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole has a molecular weight of 292.81 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-methyl-1-[2-(oxan-2-yl)ethyl]benzimidazole is sourced from PubChem (CID 106004974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).