5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole

C18H22N2O — CID 10779275

IUPAC5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole
SMILESCC(C)(C)C#Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)11-10-15-6-8-17(9-7-15)21-12-4-5-16-13-19-14-20-16/h6-9,13-14H,4-5,12H2,1-3H3,(H,19,20)
InChIKeyUVWAQCYBVJLCAG-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.82
Rot. Bonds5

About 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole

5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole (PubChem CID 10779275) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole
PubChem CID10779275
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole
SMILESCC(C)(C)C#Cc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)11-10-15-6-8-17(9-7-15)21-12-4-5-16-13-19-14-20-16/h6-9,13-14H,4-5,12H2,1-3H3,(H,19,20)
InChIKeyUVWAQCYBVJLCAG-UHFFFAOYSA-N
XLogP3.82
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole?
The IUPAC name of 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole (CID 10779275) is 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole.
What is the SMILES notation for 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole?
The canonical SMILES for 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole is CC(C)(C)C#Cc1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole?
The InChIKey is UVWAQCYBVJLCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2,3)11-10-15-6-8-17(9-7-15)21-12-4-5-16-13-19-14-20-16/h6-9,13-14H,4-5,12H2,1-3H3,(H,19,20).
What are the key properties of 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole?
5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole has a molecular weight of 282.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3,3-dimethylbut-1-ynyl)phenoxy]propyl]-1H-imidazole is sourced from PubChem (CID 10779275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).