5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole

C13H15ClN2 — CID 66152074

IUPAC5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole
SMILESCc1ccc(C(C)n2cncc2CCl)cc1
InChIInChI=1S/C13H15ClN2/c1-10-3-5-12(6-4-10)11(2)16-9-15-8-13(16)7-14/h3-6,8-9,11H,7H2,1-2H3
InChIKeyFLKJJENYVBWANF-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.54
Rot. Bonds3

About 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole

5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole (PubChem CID 66152074) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole
PubChem CID66152074
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole
SMILESCc1ccc(C(C)n2cncc2CCl)cc1
InChIInChI=1S/C13H15ClN2/c1-10-3-5-12(6-4-10)11(2)16-9-15-8-13(16)7-14/h3-6,8-9,11H,7H2,1-2H3
InChIKeyFLKJJENYVBWANF-UHFFFAOYSA-N
XLogP3.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole
CID 66151462
5-(chloromethyl)-1-(3-ethylpentan-2-yl)imidazole
CID 66151469
5-(chloromethyl)-1-(3-methylpentan-2-yl)imidazole
CID 66149787
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
N-methyl-1-[3-(1-phenylethyl)imidazol-4-yl]methanamine
CID 19841742
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
5-(chloromethyl)-1-[1-(5-methylthiophen-2-yl)propan-2-yl]imidazole
CID 66149183
2-[3-[1-(4-methylphenyl)ethyl]imidazol-4-yl]morpholine
CID 114719268
N-[[3-(1-phenylethyl)imidazol-4-yl]methyl]ethanamine
CID 66148577
5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole
CID 66149591
2-methyl-N-[[3-(1-pyridin-4-ylethyl)imidazol-4-yl]methyl]propan-1-amine
CID 66146733
4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole?
The IUPAC name of 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole (CID 66152074) is 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole.
What is the SMILES notation for 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole?
The canonical SMILES for 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole is Cc1ccc(C(C)n2cncc2CCl)cc1.
What is the InChIKey of 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole?
The InChIKey is FLKJJENYVBWANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-10-3-5-12(6-4-10)11(2)16-9-15-8-13(16)7-14/h3-6,8-9,11H,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole?
5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole has a molecular weight of 234.73 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole is sourced from PubChem (CID 66152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).