4-(2,4-dimethoxyanilino)butanoic acid

C12H17NO4 — CID 18072358

IUPAC4-(2,4-dimethoxyanilino)butanoic acid
SMILESCOc1ccc(NCCCC(=O)O)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-16-9-5-6-10(11(8-9)17-2)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyOJNBUSNLKHCCJS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.98
Rot. Bonds7

About 4-(2,4-dimethoxyanilino)butanoic acid

4-(2,4-dimethoxyanilino)butanoic acid (PubChem CID 18072358) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)butanoic acid
PubChem CID18072358
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-(2,4-dimethoxyanilino)butanoic acid
SMILESCOc1ccc(NCCCC(=O)O)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-16-9-5-6-10(11(8-9)17-2)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyOJNBUSNLKHCCJS-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2,4-dimethoxyanilino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)butanoic acid?
The IUPAC name of 4-(2,4-dimethoxyanilino)butanoic acid (CID 18072358) is 4-(2,4-dimethoxyanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethoxyanilino)butanoic acid is COc1ccc(NCCCC(=O)O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)butanoic acid?
The InChIKey is OJNBUSNLKHCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-9-5-6-10(11(8-9)17-2)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,4-dimethoxyanilino)butanoic acid?
4-(2,4-dimethoxyanilino)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)butanoic acid is sourced from PubChem (CID 18072358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).