3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one

C19H21NO — CID 2290990

IUPAC3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(C)cc1)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H21NO/c1-13-5-8-17(9-6-13)19(21)12-16(4)20-18-10-7-14(2)15(3)11-18/h5-11,20H,4,12H2,1-3H3
InChIKeyKFTRSNCNXVFVHZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.81
Rot. Bonds5

About 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one

3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one (PubChem CID 2290990) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one
PubChem CID2290990
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(C)cc1)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H21NO/c1-13-5-8-17(9-6-13)19(21)12-16(4)20-18-10-7-14(2)15(3)11-18/h5-11,20H,4,12H2,1-3H3
InChIKeyKFTRSNCNXVFVHZ-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291713
2-(3,4-dimethylanilino)-1-(4-methylphenyl)ethanone
CID 82119902
3-(2-methylanilino)-1-(4-methylphenyl)but-3-en-1-one
CID 2291468
N-but-1-en-2-yl-3,4-dimethylaniline
CID 142248146
3,4-dimethyl-N-(4-methylphenyl)benzamide
CID 3950718
1-(3,4-dimethylphenyl)-3-(4-methylanilino)propan-1-one
CID 94278599
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
N-(3,4-dimethylphenyl)-4-prop-2-enoxybenzamide
CID 4778952
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
4-bromo-N-(3,4-dimethylphenyl)-3-methylbenzamide
CID 113396743
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one?
The IUPAC name of 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one (CID 2290990) is 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one is C=C(CC(=O)c1ccc(C)cc1)Nc1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one?
The InChIKey is KFTRSNCNXVFVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-5-8-17(9-6-13)19(21)12-16(4)20-18-10-7-14(2)15(3)11-18/h5-11,20H,4,12H2,1-3H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one?
3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one has a molecular weight of 279.38 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 2290990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).