4-(3,4-dimethylanilino)-4-oxobutanoic acid

C12H15NO3 — CID 578337

IUPAC4-(3,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)cc1C
InChIInChI=1S/C12H15NO3/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIOPDCIWZBHGMOA-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.11
Rot. Bonds4

About 4-(3,4-dimethylanilino)-4-oxobutanoic acid

4-(3,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 578337) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(3,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID578337
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(3,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)cc1C
InChIInChI=1S/C12H15NO3/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyIOPDCIWZBHGMOA-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dimethylanilino)-4-oxobutanoic acid (CID 578337) is 4-(3,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CCC(=O)O)cc1C.
What is the InChIKey of 4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is IOPDCIWZBHGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,4-dimethylanilino)-4-oxobutanoic acid?
4-(3,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 578337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).