4-(2,4-dimethoxy-3-methylanilino)butanoic acid

C13H19NO4 — CID 115218452

IUPAC4-(2,4-dimethoxy-3-methylanilino)butanoic acid
SMILESCOc1ccc(NCCCC(=O)O)c(OC)c1C
InChIInChI=1S/C13H19NO4/c1-9-11(17-2)7-6-10(13(9)18-3)14-8-4-5-12(15)16/h6-7,14H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyADQGTQYVSYFEBV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.29
Rot. Bonds7

About 4-(2,4-dimethoxy-3-methylanilino)butanoic acid

4-(2,4-dimethoxy-3-methylanilino)butanoic acid (PubChem CID 115218452) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-3-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxy-3-methylanilino)butanoic acid
PubChem CID115218452
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(2,4-dimethoxy-3-methylanilino)butanoic acid
SMILESCOc1ccc(NCCCC(=O)O)c(OC)c1C
InChIInChI=1S/C13H19NO4/c1-9-11(17-2)7-6-10(13(9)18-3)14-8-4-5-12(15)16/h6-7,14H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyADQGTQYVSYFEBV-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.29
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'}

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Related Compounds

4-(2,4-dimethoxy-3-methylanilino)butan-1-ol
CID 115217383
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
CID 115221019
5-(5-ethyl-2-methoxyanilino)pentanoic acid
CID 115218873
3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671
2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
CID 115127771
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N-(2,4-dimethoxy-3-methylphenyl)-2-oxoacetamide
CID 115165932
N-(2,4-dimethoxy-3-methylphenyl)carbamoyl chloride
CID 115194384
N-(2,4-dimethoxy-3-methylphenyl)-2-sulfanylacetamide
CID 115166939
3-(2,4-dimethoxy-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135137
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-3-methylanilino)butanoic acid?
The IUPAC name of 4-(2,4-dimethoxy-3-methylanilino)butanoic acid (CID 115218452) is 4-(2,4-dimethoxy-3-methylanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxy-3-methylanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethoxy-3-methylanilino)butanoic acid is COc1ccc(NCCCC(=O)O)c(OC)c1C.
What is the InChIKey of 4-(2,4-dimethoxy-3-methylanilino)butanoic acid?
The InChIKey is ADQGTQYVSYFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-11(17-2)7-6-10(13(9)18-3)14-8-4-5-12(15)16/h6-7,14H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,4-dimethoxy-3-methylanilino)butanoic acid?
4-(2,4-dimethoxy-3-methylanilino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-3-methylanilino)butanoic acid is sourced from PubChem (CID 115218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).