5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one

C19H26N2O — CID 82421165

IUPAC5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one
SMILESCCCCNCc1cn(-c2ccc(C)c(C)c2)c(C)cc1=O
InChIInChI=1S/C19H26N2O/c1-5-6-9-20-12-17-13-21(16(4)11-19(17)22)18-8-7-14(2)15(3)10-18/h7-8,10-11,13,20H,5-6,9,12H2,1-4H3
InChIKeyXWDCVJJWJLUKEV-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.65
Rot. Bonds6

About 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one

5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one (PubChem CID 82421165) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one.

Molecular Properties

Compound Name5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one
PubChem CID82421165
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one
SMILESCCCCNCc1cn(-c2ccc(C)c(C)c2)c(C)cc1=O
InChIInChI=1S/C19H26N2O/c1-5-6-9-20-12-17-13-21(16(4)11-19(17)22)18-8-7-14(2)15(3)10-18/h7-8,10-11,13,20H,5-6,9,12H2,1-4H3
InChIKeyXWDCVJJWJLUKEV-UHFFFAOYSA-N
XLogP3.65
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-methyl-5-(propylaminomethyl)pyridin-4-one
CID 82422131
5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one
CID 82421579
1-(4-ethylphenyl)-2-methyl-5-[(2-methylpropylamino)methyl]pyridin-4-one
CID 82421084
1-(4-ethoxyphenyl)-5-(ethylaminomethyl)-2-methylpyridin-4-one
CID 82420007
2-methyl-5-(methylaminomethyl)-1-(4-methylphenyl)pyridin-4-one
CID 82419104
5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one
CID 82419425
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
CID 50850663
1-(4-fluorophenyl)-2-methyl-5-[(2-methylpropylamino)methyl]pyridin-4-one
CID 82421850
4-(butylaminomethyl)-6-(3,4-dimethylphenyl)-2-methylpyridazin-3-one
CID 82443929
1-(4-ethoxyphenyl)-2-methyl-5-(methylaminomethyl)pyridin-4-one
CID 82420006
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
CID 50850582
1-(2,5-dimethoxyphenyl)-5-(ethylaminomethyl)-2-methylpyridin-4-one
CID 82420708

Frequently Asked Questions

What is the IUPAC name of 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one?
The IUPAC name of 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one (CID 82421165) is 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one.
What is the SMILES notation for 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one?
The canonical SMILES for 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one is CCCCNCc1cn(-c2ccc(C)c(C)c2)c(C)cc1=O.
What is the InChIKey of 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one?
The InChIKey is XWDCVJJWJLUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-5-6-9-20-12-17-13-21(16(4)11-19(17)22)18-8-7-14(2)15(3)10-18/h7-8,10-11,13,20H,5-6,9,12H2,1-4H3.
What are the key properties of 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one?
5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one has a molecular weight of 298.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one is sourced from PubChem (CID 82421165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).