2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine

C14H25N3O — CID 46784293

IUPAC2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine
SMILESCc1nc(CNCCC2CCOCC2)n(C)c1C
InChIInChI=1S/C14H25N3O/c1-11-12(2)17(3)14(16-11)10-15-7-4-13-5-8-18-9-6-13/h13,15H,4-10H2,1-3H3
InChIKeyZKAKFOJRQHTIMS-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.94
Rot. Bonds5

About 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine

2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine (PubChem CID 46784293) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine
PubChem CID46784293
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine
SMILESCc1nc(CNCCC2CCOCC2)n(C)c1C
InChIInChI=1S/C14H25N3O/c1-11-12(2)17(3)14(16-11)10-15-7-4-13-5-8-18-9-6-13/h13,15H,4-10H2,1-3H3
InChIKeyZKAKFOJRQHTIMS-UHFFFAOYSA-N
XLogP1.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine?
The IUPAC name of 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine (CID 46784293) is 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine is Cc1nc(CNCCC2CCOCC2)n(C)c1C.
What is the InChIKey of 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine?
The InChIKey is ZKAKFOJRQHTIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11-12(2)17(3)14(16-11)10-15-7-4-13-5-8-18-9-6-13/h13,15H,4-10H2,1-3H3.
What are the key properties of 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine?
2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine has a molecular weight of 251.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 46784293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).