3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium

C16H16ClN2O+ — CID 3339744

IUPAC3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
SMILESCc1[nH]c2ccccc2[n+]1CCOc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-20-14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3/p+1
InChIKeyMLKXHRPFRHZMHU-UHFFFAOYSA-O
MW287.77 g/mol
LogP3.50
Rot. Bonds4

About 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium

3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium (PubChem CID 3339744) has the molecular formula C16H16ClN2O+ and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
PubChem CID3339744
Molecular FormulaC16H16ClN2O+
Molecular Weight287.77 g/mol
Exact Mass287.09
IUPAC Name3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
SMILESCc1[nH]c2ccccc2[n+]1CCOc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-20-14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3/p+1
InChIKeyMLKXHRPFRHZMHU-UHFFFAOYSA-O
XLogP3.50
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium
CID 5233429
3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
CID 5084583
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
CID 8828784
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate
CID 2246828
1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864141
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
CID 3493216
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
2,6-bis[3-(4-chlorophenoxy)propyl]-1-methylpyridin-1-ium
CID 71604556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium (CID 3339744) is 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium is Cc1[nH]c2ccccc2[n+]1CCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium?
The InChIKey is MLKXHRPFRHZMHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClN2O/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-20-14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3/p+1.
What are the key properties of 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium?
3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium has a molecular weight of 287.77 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 3339744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).