1-[3-(chloromethyl)phenyl]-2-propylimidazole

C13H15ClN2 — CID 112594438

IUPAC1-[3-(chloromethyl)phenyl]-2-propylimidazole
SMILESCCCc1nccn1-c1cccc(CCl)c1
InChIInChI=1S/C13H15ClN2/c1-2-4-13-15-7-8-16(13)12-6-3-5-11(9-12)10-14/h3,5-9H,2,4,10H2,1H3
InChIKeyPWIKNPWCXBLYNB-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.56
Rot. Bonds4

About 1-[3-(chloromethyl)phenyl]-2-propylimidazole

1-[3-(chloromethyl)phenyl]-2-propylimidazole (PubChem CID 112594438) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-2-propylimidazole.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-2-propylimidazole
PubChem CID112594438
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name1-[3-(chloromethyl)phenyl]-2-propylimidazole
SMILESCCCc1nccn1-c1cccc(CCl)c1
InChIInChI=1S/C13H15ClN2/c1-2-4-13-15-7-8-16(13)12-6-3-5-11(9-12)10-14/h3,5-9H,2,4,10H2,1H3
InChIKeyPWIKNPWCXBLYNB-UHFFFAOYSA-N
XLogP3.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.56
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

1-[3-(2-propylimidazol-1-yl)phenyl]ethanamine
CID 79170583
2-[3-(2-ethylimidazol-1-yl)phenyl]ethanamine
CID 63941357
1-[3-(2-ethylimidazol-1-yl)phenyl]propan-2-amine
CID 63941358
2-[1-(3-chlorophenyl)imidazol-2-yl]ethanamine
CID 82286818
3-(chloromethyl)-4-(2-propylimidazol-1-yl)pyridine
CID 81234307
3-(2-propylimidazol-1-yl)quinoline
CID 50972942
2-octyl-1-phenylimidazole
CID 70493166
N-[[3-fluoro-5-(2-propylimidazol-1-yl)phenyl]methyl]ethanamine
CID 106533182
1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole
CID 61405637
1-iodo-2-propylimidazole
CID 139936657
1-[2-amino-5-(2-propylimidazol-1-yl)phenyl]ethanone
CID 104613159
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-propylimidazole
CID 107086151

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-2-propylimidazole?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-2-propylimidazole (CID 112594438) is 1-[3-(chloromethyl)phenyl]-2-propylimidazole.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-2-propylimidazole?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-2-propylimidazole is CCCc1nccn1-c1cccc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-2-propylimidazole?
The InChIKey is PWIKNPWCXBLYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-4-13-15-7-8-16(13)12-6-3-5-11(9-12)10-14/h3,5-9H,2,4,10H2,1H3.
What are the key properties of 1-[3-(chloromethyl)phenyl]-2-propylimidazole?
1-[3-(chloromethyl)phenyl]-2-propylimidazole has a molecular weight of 234.73 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-2-propylimidazole is sourced from PubChem (CID 112594438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).