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

C13H18ClNO3 — CID 100521803

IUPAC4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
SMILESCCN(CCCC(=O)O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-3-15(8-4-5-13(16)17)10-6-7-12(18-2)11(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyHVOVGDVJNIAGKT-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.04
Rot. Bonds7

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

4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid (PubChem CID 100521803) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
PubChem CID100521803
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
SMILESCCN(CCCC(=O)O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H18ClNO3/c1-3-15(8-4-5-13(16)17)10-6-7-12(18-2)11(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyHVOVGDVJNIAGKT-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809
4-(N-ethylanilino)butanoic acid
CID 11390560
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
4-(N-ethyl-4-formylanilino)butanoic acid
CID 22561269
3-[4-(diethylamino)-2-methoxyphenyl]propanoic acid
CID 82052960
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid
CID 67532802
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-ethyl-N-phenylpropanamide
CID 113128426
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid?
The IUPAC name of 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid (CID 100521803) is 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid is CCN(CCCC(=O)O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid?
The InChIKey is HVOVGDVJNIAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-15(8-4-5-13(16)17)10-6-7-12(18-2)11(14)9-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid?
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid has a molecular weight of 271.74 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid is sourced from PubChem (CID 100521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).