2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole

C15H19ClN2O — CID 63713165

IUPAC2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole
SMILESClCCc1nc2ccccc2n1CC1CCOCC1
InChIInChI=1S/C15H19ClN2O/c16-8-5-15-17-13-3-1-2-4-14(13)18(15)11-12-6-9-19-10-7-12/h1-4,12H,5-11H2
InChIKeyRFJPJIGGMXCEOK-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.24
Rot. Bonds4

About 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole

2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 63713165) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID63713165
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole
SMILESClCCc1nc2ccccc2n1CC1CCOCC1
InChIInChI=1S/C15H19ClN2O/c16-8-5-15-17-13-3-1-2-4-14(13)18(15)11-12-6-9-19-10-7-12/h1-4,12H,5-11H2
InChIKeyRFJPJIGGMXCEOK-UHFFFAOYSA-N
XLogP3.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.24
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-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 63712640
2-[1-(cyclopropylmethyl)benzimidazol-2-yl]ethanamine
CID 63637024
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81040364
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068
1-(piperidin-4-ylmethyl)-2-propylbenzimidazole
CID 82149668
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
CID 66093448
2-(2-chloroethyl)-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667620

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole (CID 63713165) is 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole is ClCCc1nc2ccccc2n1CC1CCOCC1.
What is the InChIKey of 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is RFJPJIGGMXCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-8-5-15-17-13-3-1-2-4-14(13)18(15)11-12-6-9-19-10-7-12/h1-4,12H,5-11H2.
What are the key properties of 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole?
2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 278.78 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 63713165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).