2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C11H20N2O2 — CID 106314039

IUPAC2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCOCCC(N)C(=O)N1CCC=C(C)C1
InChIInChI=1S/C11H20N2O2/c1-9-4-3-6-13(8-9)11(14)10(12)5-7-15-2/h4,10H,3,5-8,12H2,1-2H3
InChIKeyKDMHGQWBSARCLA-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.53
Rot. Bonds4

About 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 106314039) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID106314039
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCOCCC(N)C(=O)N1CCC=C(C)C1
InChIInChI=1S/C11H20N2O2/c1-9-4-3-6-13(8-9)11(14)10(12)5-7-15-2/h4,10H,3,5-8,12H2,1-2H3
InChIKeyKDMHGQWBSARCLA-UHFFFAOYSA-N
XLogP0.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 106314039) is 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is COCCC(N)C(=O)N1CCC=C(C)C1.
What is the InChIKey of 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is KDMHGQWBSARCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9-4-3-6-13(8-9)11(14)10(12)5-7-15-2/h4,10H,3,5-8,12H2,1-2H3.
What are the key properties of 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 106314039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).