3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one

C18H24N2O — CID 82526838

IUPAC3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one
SMILESCCC(C)n1cccc(C(N)c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C18H24N2O/c1-5-14(4)20-10-6-7-16(18(20)21)17(19)15-9-8-12(2)13(3)11-15/h6-11,14,17H,5,19H2,1-4H3
InChIKeyTWHFJXIQAXCFIR-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds4

About 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one

3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one (PubChem CID 82526838) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one
PubChem CID82526838
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one
SMILESCCC(C)n1cccc(C(N)c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C18H24N2O/c1-5-14(4)20-10-6-7-16(18(20)21)17(19)15-9-8-12(2)13(3)11-15/h6-11,14,17H,5,19H2,1-4H3
InChIKeyTWHFJXIQAXCFIR-UHFFFAOYSA-N
XLogP3.48
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-yl-6-methylpyridin-2-one
CID 82525075
(2,3-dimethylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43149160
3-[amino-(3,4-dimethylphenyl)methyl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524594
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648
(3,4-dimethylphenyl)-naphthalen-1-ylmethanamine
CID 43149180
3-[amino-(4-methoxy-3-methylphenyl)methyl]-1-cyclopropylpyridin-2-one
CID 82527052
3-[amino-(3-chloro-4-methoxyphenyl)methyl]-1-ethylpyridin-2-one
CID 82527206
1-butan-2-yl-2-methylpyrrole
CID 90886743
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
3-[amino-(4-methoxy-3-methylphenyl)methyl]-1-ethyl-6-methylpyridin-2-one
CID 82525413
3-[amino(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-ethylpyridin-2-one
CID 82527218
3-[amino-(4-methylphenyl)methyl]-1-butylpyridin-2-one
CID 82526914

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one?
The IUPAC name of 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one (CID 82526838) is 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one.
What is the SMILES notation for 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one?
The canonical SMILES for 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one is CCC(C)n1cccc(C(N)c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one?
The InChIKey is TWHFJXIQAXCFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-5-14(4)20-10-6-7-16(18(20)21)17(19)15-9-8-12(2)13(3)11-15/h6-11,14,17H,5,19H2,1-4H3.
What are the key properties of 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one?
3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one has a molecular weight of 284.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3,4-dimethylphenyl)methyl]-1-butan-2-ylpyridin-2-one is sourced from PubChem (CID 82526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).