5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole

C13H15ClN2O2 — CID 66151662

IUPAC5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole
SMILESCOc1ccc(Cn2cncc2CCl)cc1OC
InChIInChI=1S/C13H15ClN2O2/c1-17-12-4-3-10(5-13(12)18-2)8-16-9-15-7-11(16)6-14/h3-5,7,9H,6,8H2,1-2H3
InChIKeyZHHSXBRPLIFIEA-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.69
Rot. Bonds5

About 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole

5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole (PubChem CID 66151662) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole
PubChem CID66151662
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole
SMILESCOc1ccc(Cn2cncc2CCl)cc1OC
InChIInChI=1S/C13H15ClN2O2/c1-17-12-4-3-10(5-13(12)18-2)8-16-9-15-7-11(16)6-14/h3-5,7,9H,6,8H2,1-2H3
InChIKeyZHHSXBRPLIFIEA-UHFFFAOYSA-N
XLogP2.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole?
The IUPAC name of 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole (CID 66151662) is 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole.
What is the SMILES notation for 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole?
The canonical SMILES for 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole is COc1ccc(Cn2cncc2CCl)cc1OC.
What is the InChIKey of 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole?
The InChIKey is ZHHSXBRPLIFIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-17-12-4-3-10(5-13(12)18-2)8-16-9-15-7-11(16)6-14/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole?
5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole has a molecular weight of 266.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole is sourced from PubChem (CID 66151662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).