1-(4-butoxyphenyl)imidazole

C13H16N2O — CID 11321889

IUPAC1-(4-butoxyphenyl)imidazole
SMILESCCCCOc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3
InChIKeyQJWFZZZHWWOBNM-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.05
Rot. Bonds5

About 1-(4-butoxyphenyl)imidazole

1-(4-butoxyphenyl)imidazole (PubChem CID 11321889) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)imidazole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)imidazole
PubChem CID11321889
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-(4-butoxyphenyl)imidazole
SMILESCCCCOc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3
InChIKeyQJWFZZZHWWOBNM-UHFFFAOYSA-N
XLogP3.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.05
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-(4-butoxyphenyl)imidazole?
The IUPAC name of 1-(4-butoxyphenyl)imidazole (CID 11321889) is 1-(4-butoxyphenyl)imidazole.
What is the SMILES notation for 1-(4-butoxyphenyl)imidazole?
The canonical SMILES for 1-(4-butoxyphenyl)imidazole is CCCCOc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)imidazole?
The InChIKey is QJWFZZZHWWOBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)imidazole?
1-(4-butoxyphenyl)imidazole has a molecular weight of 216.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)imidazole is sourced from PubChem (CID 11321889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).