2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one

C12H20N2O2 — CID 69296904

IUPAC2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one
SMILESCCCCOc1c(CN)n(C)c(C)cc1=O
InChIInChI=1S/C12H20N2O2/c1-4-5-6-16-12-10(8-13)14(3)9(2)7-11(12)15/h7H,4-6,8,13H2,1-3H3
InChIKeyXMBNYJVATZXQAU-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.33
Rot. Bonds5

About 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one

2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one (PubChem CID 69296904) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one
PubChem CID69296904
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one
SMILESCCCCOc1c(CN)n(C)c(C)cc1=O
InChIInChI=1S/C12H20N2O2/c1-4-5-6-16-12-10(8-13)14(3)9(2)7-11(12)15/h7H,4-6,8,13H2,1-3H3
InChIKeyXMBNYJVATZXQAU-UHFFFAOYSA-N
XLogP1.33
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one?
The IUPAC name of 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one (CID 69296904) is 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one.
What is the SMILES notation for 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one?
The canonical SMILES for 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one is CCCCOc1c(CN)n(C)c(C)cc1=O.
What is the InChIKey of 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one?
The InChIKey is XMBNYJVATZXQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-5-6-16-12-10(8-13)14(3)9(2)7-11(12)15/h7H,4-6,8,13H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one?
2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one has a molecular weight of 224.30 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-butoxy-1,6-dimethylpyridin-4-one is sourced from PubChem (CID 69296904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).