2-butyl-1-(oxan-4-ylmethyl)imidazole

C13H22N2O — CID 141174955

IUPAC2-butyl-1-(oxan-4-ylmethyl)imidazole
SMILESCCCCc1nccn1CC1CCOCC1
InChIInChI=1S/C13H22N2O/c1-2-3-4-13-14-7-8-15(13)11-12-5-9-16-10-6-12/h7-8,12H,2-6,9-11H2,1H3
InChIKeyPMQXCOCKQVHQFC-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.65
Rot. Bonds5

About 2-butyl-1-(oxan-4-ylmethyl)imidazole

2-butyl-1-(oxan-4-ylmethyl)imidazole (PubChem CID 141174955) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-butyl-1-(oxan-4-ylmethyl)imidazole.

Molecular Properties

Compound Name2-butyl-1-(oxan-4-ylmethyl)imidazole
PubChem CID141174955
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-butyl-1-(oxan-4-ylmethyl)imidazole
SMILESCCCCc1nccn1CC1CCOCC1
InChIInChI=1S/C13H22N2O/c1-2-3-4-13-14-7-8-15(13)11-12-5-9-16-10-6-12/h7-8,12H,2-6,9-11H2,1H3
InChIKeyPMQXCOCKQVHQFC-UHFFFAOYSA-N
XLogP2.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(oxan-4-ylmethyl)imidazole?
The IUPAC name of 2-butyl-1-(oxan-4-ylmethyl)imidazole (CID 141174955) is 2-butyl-1-(oxan-4-ylmethyl)imidazole.
What is the SMILES notation for 2-butyl-1-(oxan-4-ylmethyl)imidazole?
The canonical SMILES for 2-butyl-1-(oxan-4-ylmethyl)imidazole is CCCCc1nccn1CC1CCOCC1.
What is the InChIKey of 2-butyl-1-(oxan-4-ylmethyl)imidazole?
The InChIKey is PMQXCOCKQVHQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-3-4-13-14-7-8-15(13)11-12-5-9-16-10-6-12/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of 2-butyl-1-(oxan-4-ylmethyl)imidazole?
2-butyl-1-(oxan-4-ylmethyl)imidazole has a molecular weight of 222.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(oxan-4-ylmethyl)imidazole is sourced from PubChem (CID 141174955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).