1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole

C15H15ClN2O — CID 61493662

IUPAC1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
SMILESCc1nccn1CCOc1cccc(C#CCCl)c1
InChIInChI=1S/C15H15ClN2O/c1-13-17-8-9-18(13)10-11-19-15-6-2-4-14(12-15)5-3-7-16/h2,4,6,8-9,12H,7,10-11H2,1H3
InChIKeyVNLVIAQTRFWLNG-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.86
Rot. Bonds4

About 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole

1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole (PubChem CID 61493662) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
PubChem CID61493662
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
SMILESCc1nccn1CCOc1cccc(C#CCCl)c1
InChIInChI=1S/C15H15ClN2O/c1-13-17-8-9-18(13)10-11-19-15-6-2-4-14(12-15)5-3-7-16/h2,4,6,8-9,12H,7,10-11H2,1H3
InChIKeyVNLVIAQTRFWLNG-UHFFFAOYSA-N
XLogP2.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493808
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
(1S)-1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanol
CID 55191298
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
1-[2-(4-methoxyphenoxy)ethyl]-2-methylimidazole
CID 887351
2-methyl-N-[[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 62446843
1-[4-(3-methoxyphenoxy)butyl]-2-methylimidazole
CID 2935203
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylimidazole
CID 82727722
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
N-[[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 61493250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The IUPAC name of 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole (CID 61493662) is 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole.
What is the SMILES notation for 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The canonical SMILES for 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole is Cc1nccn1CCOc1cccc(C#CCCl)c1.
What is the InChIKey of 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The InChIKey is VNLVIAQTRFWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-13-17-8-9-18(13)10-11-19-15-6-2-4-14(12-15)5-3-7-16/h2,4,6,8-9,12H,7,10-11H2,1H3.
What are the key properties of 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole has a molecular weight of 274.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole is sourced from PubChem (CID 61493662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).