1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one

C12H18N2O2 — CID 116707609

IUPAC1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)c1c(C)ccnc1N
InChIInChI=1S/C12H18N2O2/c1-4-9(16-5-2)11(15)10-8(3)6-7-14-12(10)13/h6-7,9H,4-5H2,1-3H3,(H2,13,14)
InChIKeyLKTKTDAITHUJIN-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.97
Rot. Bonds5

About 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one

1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one (PubChem CID 116707609) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one
PubChem CID116707609
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)c1c(C)ccnc1N
InChIInChI=1S/C12H18N2O2/c1-4-9(16-5-2)11(15)10-8(3)6-7-14-12(10)13/h6-7,9H,4-5H2,1-3H3,(H2,13,14)
InChIKeyLKTKTDAITHUJIN-UHFFFAOYSA-N
XLogP1.97
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one?
The IUPAC name of 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one (CID 116707609) is 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one.
What is the SMILES notation for 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one?
The canonical SMILES for 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one is CCOC(CC)C(=O)c1c(C)ccnc1N.
What is the InChIKey of 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one?
The InChIKey is LKTKTDAITHUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-9(16-5-2)11(15)10-8(3)6-7-14-12(10)13/h6-7,9H,4-5H2,1-3H3,(H2,13,14).
What are the key properties of 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one?
1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one has a molecular weight of 222.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one is sourced from PubChem (CID 116707609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).