1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one

C12H18N2O2 — CID 62881045

IUPAC1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one
SMILESO=c1ccn(CCNCC2CCOC2)cc1
InChIInChI=1S/C12H18N2O2/c15-12-1-5-14(6-2-12)7-4-13-9-11-3-8-16-10-11/h1-2,5-6,11,13H,3-4,7-10H2
InChIKeyBRQHIIJVGKQXRY-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.47
Rot. Bonds5

About 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one

1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one (PubChem CID 62881045) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one.

Molecular Properties

Compound Name1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one
PubChem CID62881045
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one
SMILESO=c1ccn(CCNCC2CCOC2)cc1
InChIInChI=1S/C12H18N2O2/c15-12-1-5-14(6-2-12)7-4-13-9-11-3-8-16-10-11/h1-2,5-6,11,13H,3-4,7-10H2
InChIKeyBRQHIIJVGKQXRY-UHFFFAOYSA-N
XLogP0.47
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.47
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 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one?
The IUPAC name of 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one (CID 62881045) is 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one.
What is the SMILES notation for 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one?
The canonical SMILES for 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one is O=c1ccn(CCNCC2CCOC2)cc1.
What is the InChIKey of 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one?
The InChIKey is BRQHIIJVGKQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-12-1-5-14(6-2-12)7-4-13-9-11-3-8-16-10-11/h1-2,5-6,11,13H,3-4,7-10H2.
What are the key properties of 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one?
1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one has a molecular weight of 222.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-3-ylmethylamino)ethyl]pyridin-4-one is sourced from PubChem (CID 62881045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).