5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole

C16H18N2 — CID 24825515

IUPAC5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole
SMILESCC(C)(C)C#Cc1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C16H18N2/c1-16(2,3)8-7-13-5-4-6-14(9-13)10-15-11-17-12-18-15/h4-6,9,11-12H,10H2,1-3H3,(H,17,18)
InChIKeyKZWRVJZTROHTQZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.40
Rot. Bonds2

About 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole

5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole (PubChem CID 24825515) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole.

Molecular Properties

Compound Name5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole
PubChem CID24825515
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole
SMILESCC(C)(C)C#Cc1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C16H18N2/c1-16(2,3)8-7-13-5-4-6-14(9-13)10-15-11-17-12-18-15/h4-6,9,11-12H,10H2,1-3H3,(H,17,18)
InChIKeyKZWRVJZTROHTQZ-UHFFFAOYSA-N
XLogP3.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole?
The IUPAC name of 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole (CID 24825515) is 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole.
What is the SMILES notation for 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole?
The canonical SMILES for 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole is CC(C)(C)C#Cc1cccc(Cc2cnc[nH]2)c1.
What is the InChIKey of 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole?
The InChIKey is KZWRVJZTROHTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-16(2,3)8-7-13-5-4-6-14(9-13)10-15-11-17-12-18-15/h4-6,9,11-12H,10H2,1-3H3,(H,17,18).
What are the key properties of 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole?
5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole has a molecular weight of 238.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-1H-imidazole is sourced from PubChem (CID 24825515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).