1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one

C12H21NO2 — CID 170017905

IUPAC1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCCC1=C(C)CN(C(=O)C(C)(C)O)CC1
InChIInChI=1S/C12H21NO2/c1-5-10-6-7-13(8-9(10)2)11(14)12(3,4)15/h15H,5-8H2,1-4H3
InChIKeyMLOPGMPVDKXCGR-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds2

About 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one

1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one (PubChem CID 170017905) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
PubChem CID170017905
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCCC1=C(C)CN(C(=O)C(C)(C)O)CC1
InChIInChI=1S/C12H21NO2/c1-5-10-6-7-13(8-9(10)2)11(14)12(3,4)15/h15H,5-8H2,1-4H3
InChIKeyMLOPGMPVDKXCGR-UHFFFAOYSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one (CID 170017905) is 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one is CCC1=C(C)CN(C(=O)C(C)(C)O)CC1.
What is the InChIKey of 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
The InChIKey is MLOPGMPVDKXCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-10-6-7-13(8-9(10)2)11(14)12(3,4)15/h15H,5-8H2,1-4H3.
What are the key properties of 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one?
1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170017905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).