5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one

C13H22N2O2 — CID 70805132

IUPAC5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one
SMILESCCCCOc1cn(C)c(CN(C)C)cc1=O
InChIInChI=1S/C13H22N2O2/c1-5-6-7-17-13-10-15(4)11(8-12(13)16)9-14(2)3/h8,10H,5-7,9H2,1-4H3
InChIKeyMSBZONXQGVCSAF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.63
Rot. Bonds6

About 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one

5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one (PubChem CID 70805132) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one.

Molecular Properties

Compound Name5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one
PubChem CID70805132
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one
SMILESCCCCOc1cn(C)c(CN(C)C)cc1=O
InChIInChI=1S/C13H22N2O2/c1-5-6-7-17-13-10-15(4)11(8-12(13)16)9-14(2)3/h8,10H,5-7,9H2,1-4H3
InChIKeyMSBZONXQGVCSAF-UHFFFAOYSA-N
XLogP1.63
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one?
The IUPAC name of 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one (CID 70805132) is 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one.
What is the SMILES notation for 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one?
The canonical SMILES for 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one is CCCCOc1cn(C)c(CN(C)C)cc1=O.
What is the InChIKey of 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one?
The InChIKey is MSBZONXQGVCSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-6-7-17-13-10-15(4)11(8-12(13)16)9-14(2)3/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one?
5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one has a molecular weight of 238.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[(dimethylamino)methyl]-1-methylpyridin-4-one is sourced from PubChem (CID 70805132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).