3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one

C13H20N2O2 — CID 46231676

IUPAC3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one
SMILESCC(C)N(CCO)CCC(=O)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-11(2)15(8-9-16)7-5-13(17)12-4-3-6-14-10-12/h3-4,6,10-11,16H,5,7-9H2,1-2H3
InChIKeyJJXWDTNGGLAELF-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.36
Rot. Bonds7

About 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one

3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one (PubChem CID 46231676) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one
PubChem CID46231676
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one
SMILESCC(C)N(CCO)CCC(=O)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-11(2)15(8-9-16)7-5-13(17)12-4-3-6-14-10-12/h3-4,6,10-11,16H,5,7-9H2,1-2H3
InChIKeyJJXWDTNGGLAELF-UHFFFAOYSA-N
XLogP1.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one?
The IUPAC name of 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one (CID 46231676) is 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one?
The canonical SMILES for 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one is CC(C)N(CCO)CCC(=O)c1cccnc1.
What is the InChIKey of 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one?
The InChIKey is JJXWDTNGGLAELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-11(2)15(8-9-16)7-5-13(17)12-4-3-6-14-10-12/h3-4,6,10-11,16H,5,7-9H2,1-2H3.
What are the key properties of 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one?
3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 46231676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).