1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one

C12H20N2O2 — CID 115475713

IUPAC1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one
SMILESCC(C)CNCC(O)Cn1ccc(=O)cc1
InChIInChI=1S/C12H20N2O2/c1-10(2)7-13-8-12(16)9-14-5-3-11(15)4-6-14/h3-6,10,12-13,16H,7-9H2,1-2H3
InChIKeyPBVJPCLGEUWLIF-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.45
Rot. Bonds6

About 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one

1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one (PubChem CID 115475713) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one
PubChem CID115475713
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one
SMILESCC(C)CNCC(O)Cn1ccc(=O)cc1
InChIInChI=1S/C12H20N2O2/c1-10(2)7-13-8-12(16)9-14-5-3-11(15)4-6-14/h3-6,10,12-13,16H,7-9H2,1-2H3
InChIKeyPBVJPCLGEUWLIF-UHFFFAOYSA-N
XLogP0.45
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one?
The IUPAC name of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one (CID 115475713) is 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one is CC(C)CNCC(O)Cn1ccc(=O)cc1.
What is the InChIKey of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one?
The InChIKey is PBVJPCLGEUWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-10(2)7-13-8-12(16)9-14-5-3-11(15)4-6-14/h3-6,10,12-13,16H,7-9H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one?
1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one has a molecular weight of 224.30 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-4-one is sourced from PubChem (CID 115475713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).