2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid

C14H19NO3 — CID 70413233

IUPAC2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)(C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-5-14(10(2)16,13(17)18)11-6-8-12(9-7-11)15(3)4/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyMWXNUBNHSXUNFV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.07
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid

2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid (PubChem CID 70413233) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid
PubChem CID70413233
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid
SMILESCCC(C(C)=O)(C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-5-14(10(2)16,13(17)18)11-6-8-12(9-7-11)15(3)4/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyMWXNUBNHSXUNFV-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54880722
2-[acetyl(ethyl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63701939
3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid
CID 131667761
4-[4-(dimethylamino)phenyl]-4-methylpentan-2-one
CID 30469812
2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
CID 54880652
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]phenyl]-2-ethyl-3-oxobutanoic acid
CID 70474896
2-(butan-2-ylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54908415
2-[acetyl(propan-2-yl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63703243
2-[4-(dimethylamino)phenyl]propan-2-yl 2,2-dimethylbutanoate
CID 20813215

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid (CID 70413233) is 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid is CCC(C(C)=O)(C(=O)O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid?
The InChIKey is MWXNUBNHSXUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-14(10(2)16,13(17)18)11-6-8-12(9-7-11)15(3)4/h6-9H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid?
2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-ethyl-3-oxobutanoic acid is sourced from PubChem (CID 70413233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).