4-(3-ethyl-4-methoxyanilino)butanoic acid

C13H19NO3 — CID 115218434

IUPAC4-(3-ethyl-4-methoxyanilino)butanoic acid
SMILESCCc1cc(NCCCC(=O)O)ccc1OC
InChIInChI=1S/C13H19NO3/c1-3-10-9-11(6-7-12(10)17-2)14-8-4-5-13(15)16/h6-7,9,14H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyMLGZRTBNRLEOCW-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.53
Rot. Bonds7

About 4-(3-ethyl-4-methoxyanilino)butanoic acid

4-(3-ethyl-4-methoxyanilino)butanoic acid (PubChem CID 115218434) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(3-ethyl-4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-ethyl-4-methoxyanilino)butanoic acid
PubChem CID115218434
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(3-ethyl-4-methoxyanilino)butanoic acid
SMILESCCc1cc(NCCCC(=O)O)ccc1OC
InChIInChI=1S/C13H19NO3/c1-3-10-9-11(6-7-12(10)17-2)14-8-4-5-13(15)16/h6-7,9,14H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyMLGZRTBNRLEOCW-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethyl-4-methoxyanilino)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

Related Compounds

3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
5-(5-ethyl-2-methoxyanilino)pentanoic acid
CID 115218873
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
4-amino-N-(3-ethyl-4-methoxyphenyl)butanamide
CID 98784022
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
CID 115252994

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methoxyanilino)butanoic acid?
The IUPAC name of 4-(3-ethyl-4-methoxyanilino)butanoic acid (CID 115218434) is 4-(3-ethyl-4-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(3-ethyl-4-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(3-ethyl-4-methoxyanilino)butanoic acid is CCc1cc(NCCCC(=O)O)ccc1OC.
What is the InChIKey of 4-(3-ethyl-4-methoxyanilino)butanoic acid?
The InChIKey is MLGZRTBNRLEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-10-9-11(6-7-12(10)17-2)14-8-4-5-13(15)16/h6-7,9,14H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-ethyl-4-methoxyanilino)butanoic acid?
4-(3-ethyl-4-methoxyanilino)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methoxyanilino)butanoic acid is sourced from PubChem (CID 115218434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).