5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one

C17H20F2N2O — CID 82421579

IUPAC5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one
SMILESCCCCNCc1cn(-c2cc(F)ccc2F)c(C)cc1=O
InChIInChI=1S/C17H20F2N2O/c1-3-4-7-20-10-13-11-21(12(2)8-17(13)22)16-9-14(18)5-6-15(16)19/h5-6,8-9,11,20H,3-4,7,10H2,1-2H3
InChIKeyWWTRGMAACSRJBH-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.31
Rot. Bonds6

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

5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one (PubChem CID 82421579) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one.

Molecular Properties

Compound Name5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one
PubChem CID82421579
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one
SMILESCCCCNCc1cn(-c2cc(F)ccc2F)c(C)cc1=O
InChIInChI=1S/C17H20F2N2O/c1-3-4-7-20-10-13-11-21(12(2)8-17(13)22)16-9-14(18)5-6-15(16)19/h5-6,8-9,11,20H,3-4,7,10H2,1-2H3
InChIKeyWWTRGMAACSRJBH-UHFFFAOYSA-N
XLogP3.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.31
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-(2,5-difluorophenyl)-2-methyl-5-[(propan-2-ylamino)methyl]pyridin-4-one
CID 82421576
3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one
CID 82421607
5-(butylaminomethyl)-1-(3,4-dimethylphenyl)-2-methylpyridin-4-one
CID 82421165
1-(4-chlorophenyl)-2-methyl-5-(propylaminomethyl)pyridin-4-one
CID 82422131
1-(4-fluorophenyl)-2-methyl-5-[(2-methylpropylamino)methyl]pyridin-4-one
CID 82421850
N-butyl-1-(2,5-difluorophenyl)-4-methylimidazol-2-amine
CID 106556857
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
CID 50850663
5-(ethylaminomethyl)-2-methyl-1-phenylpyridin-4-one
CID 82419741
N-[(2-fluoro-5-methylphenyl)methyl]pentan-1-amine
CID 115632172
1-(2,5-dimethoxyphenyl)-5-(ethylaminomethyl)-2-methylpyridin-4-one
CID 82420708
1-(4-ethylphenyl)-2-methyl-5-[(2-methylpropylamino)methyl]pyridin-4-one
CID 82421084
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077

Frequently Asked Questions

What is the IUPAC name of 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one?
The IUPAC name of 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one (CID 82421579) is 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one.
What is the SMILES notation for 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one?
The canonical SMILES for 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one is CCCCNCc1cn(-c2cc(F)ccc2F)c(C)cc1=O.
What is the InChIKey of 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one?
The InChIKey is WWTRGMAACSRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O/c1-3-4-7-20-10-13-11-21(12(2)8-17(13)22)16-9-14(18)5-6-15(16)19/h5-6,8-9,11,20H,3-4,7,10H2,1-2H3.
What are the key properties of 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one?
5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one has a molecular weight of 306.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one is sourced from PubChem (CID 82421579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).