1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole

C16H17ClN2O — CID 61493698

IUPAC1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
SMILESCc1nccn1CCOc1ccccc1C#CCCCl
InChIInChI=1S/C16H17ClN2O/c1-14-18-10-11-19(14)12-13-20-16-8-3-2-6-15(16)7-4-5-9-17/h2-3,6,8,10-11H,5,9,12-13H2,1H3
InChIKeyJUQQKYMIYQXOIE-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.25
Rot. Bonds5

About 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole

1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole (PubChem CID 61493698) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
PubChem CID61493698
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
SMILESCc1nccn1CCOc1ccccc1C#CCCCl
InChIInChI=1S/C16H17ClN2O/c1-14-18-10-11-19(14)12-13-20-16-8-3-2-6-15(16)7-4-5-9-17/h2-3,6,8,10-11H,5,9,12-13H2,1H3
InChIKeyJUQQKYMIYQXOIE-UHFFFAOYSA-N
XLogP3.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.25
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-[2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493775
3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493810
3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
CID 63262801
1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493662
3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961449
2-(2-methylimidazol-1-yl)ethyl 2-(2-aminophenoxy)acetate
CID 61493883
1-[2-[2-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyridin-2-one
CID 82899377
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
CID 63418343
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-2-methylimidazole
CID 61493455
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
CID 61492800
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961547

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The IUPAC name of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole (CID 61493698) is 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole.
What is the SMILES notation for 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The canonical SMILES for 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole is Cc1nccn1CCOc1ccccc1C#CCCCl.
What is the InChIKey of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
The InChIKey is JUQQKYMIYQXOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-14-18-10-11-19(14)12-13-20-16-8-3-2-6-15(16)7-4-5-9-17/h2-3,6,8,10-11H,5,9,12-13H2,1H3.
What are the key properties of 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole?
1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole has a molecular weight of 288.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole is sourced from PubChem (CID 61493698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).