1-[3-(4-tert-butylphenoxy)propyl]imidazole

C16H22N2O — CID 2843930

IUPAC1-[3-(4-tert-butylphenoxy)propyl]imidazole
SMILESCC(C)(C)c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C16H22N2O/c1-16(2,3)14-5-7-15(8-6-14)19-12-4-10-18-11-9-17-13-18/h5-9,11,13H,4,10,12H2,1-3H3
InChIKeyKBPRAAWPBQZBRZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-(4-tert-butylphenoxy)propyl]imidazole

1-[3-(4-tert-butylphenoxy)propyl]imidazole (PubChem CID 2843930) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]imidazole.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]imidazole
PubChem CID2843930
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]imidazole
SMILESCC(C)(C)c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C16H22N2O/c1-16(2,3)14-5-7-15(8-6-14)19-12-4-10-18-11-9-17-13-18/h5-9,11,13H,4,10,12H2,1-3H3
InChIKeyKBPRAAWPBQZBRZ-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]imidazole?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]imidazole (CID 2843930) is 1-[3-(4-tert-butylphenoxy)propyl]imidazole.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]imidazole?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]imidazole is CC(C)(C)c1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]imidazole?
The InChIKey is KBPRAAWPBQZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)14-5-7-15(8-6-14)19-12-4-10-18-11-9-17-13-18/h5-9,11,13H,4,10,12H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]imidazole?
1-[3-(4-tert-butylphenoxy)propyl]imidazole has a molecular weight of 258.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]imidazole is sourced from PubChem (CID 2843930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).