3-amino-1-(4-hydroxybutyl)pyridin-4-one

C9H14N2O2 — CID 82991625

IUPAC3-amino-1-(4-hydroxybutyl)pyridin-4-one
SMILESNc1cn(CCCCO)ccc1=O
InChIInChI=1S/C9H14N2O2/c10-8-7-11(4-1-2-6-12)5-3-9(8)13/h3,5,7,12H,1-2,4,6,10H2
InChIKeyKGZHSAFDCYLADN-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.20
Rot. Bonds4

About 3-amino-1-(4-hydroxybutyl)pyridin-4-one

3-amino-1-(4-hydroxybutyl)pyridin-4-one (PubChem CID 82991625) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxybutyl)pyridin-4-one.

Molecular Properties

Compound Name3-amino-1-(4-hydroxybutyl)pyridin-4-one
PubChem CID82991625
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-amino-1-(4-hydroxybutyl)pyridin-4-one
SMILESNc1cn(CCCCO)ccc1=O
InChIInChI=1S/C9H14N2O2/c10-8-7-11(4-1-2-6-12)5-3-9(8)13/h3,5,7,12H,1-2,4,6,10H2
InChIKeyKGZHSAFDCYLADN-UHFFFAOYSA-N
XLogP0.20
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.20
H-Bond Donors ≤ 52
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 3-amino-1-(4-hydroxybutyl)pyridin-4-one?
The IUPAC name of 3-amino-1-(4-hydroxybutyl)pyridin-4-one (CID 82991625) is 3-amino-1-(4-hydroxybutyl)pyridin-4-one.
What is the SMILES notation for 3-amino-1-(4-hydroxybutyl)pyridin-4-one?
The canonical SMILES for 3-amino-1-(4-hydroxybutyl)pyridin-4-one is Nc1cn(CCCCO)ccc1=O.
What is the InChIKey of 3-amino-1-(4-hydroxybutyl)pyridin-4-one?
The InChIKey is KGZHSAFDCYLADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-8-7-11(4-1-2-6-12)5-3-9(8)13/h3,5,7,12H,1-2,4,6,10H2.
What are the key properties of 3-amino-1-(4-hydroxybutyl)pyridin-4-one?
3-amino-1-(4-hydroxybutyl)pyridin-4-one has a molecular weight of 182.22 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxybutyl)pyridin-4-one is sourced from PubChem (CID 82991625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).