4-[1-carboxyethyl(ethyl)amino]benzoic acid

C12H15NO4 — CID 90744202

IUPAC4-[1-carboxyethyl(ethyl)amino]benzoic acid
SMILESCCN(c1ccc(C(=O)O)cc1)C(C)C(=O)O
InChIInChI=1S/C12H15NO4/c1-3-13(8(2)11(14)15)10-6-4-9(5-7-10)12(16)17/h4-8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKUYVQGSKFQJHDL-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.68
Rot. Bonds5

About 4-[1-carboxyethyl(ethyl)amino]benzoic acid

4-[1-carboxyethyl(ethyl)amino]benzoic acid (PubChem CID 90744202) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[1-carboxyethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[1-carboxyethyl(ethyl)amino]benzoic acid
PubChem CID90744202
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-[1-carboxyethyl(ethyl)amino]benzoic acid
SMILESCCN(c1ccc(C(=O)O)cc1)C(C)C(=O)O
InChIInChI=1S/C12H15NO4/c1-3-13(8(2)11(14)15)10-6-4-9(5-7-10)12(16)17/h4-8H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKUYVQGSKFQJHDL-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
2-(N-ethyl-4-formylanilino)propanoic acid
CID 54172194
2-(N-ethyl-4-fluoroanilino)pentan-3-one
CID 64866058
(2R)-2-(3,5-dichloro-N-ethylanilino)propanoic acid
CID 125045090
2-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736740
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
propanoic acid;terephthalic acid
CID 158352815
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208

Frequently Asked Questions

What is the IUPAC name of 4-[1-carboxyethyl(ethyl)amino]benzoic acid?
The IUPAC name of 4-[1-carboxyethyl(ethyl)amino]benzoic acid (CID 90744202) is 4-[1-carboxyethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 4-[1-carboxyethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 4-[1-carboxyethyl(ethyl)amino]benzoic acid is CCN(c1ccc(C(=O)O)cc1)C(C)C(=O)O.
What is the InChIKey of 4-[1-carboxyethyl(ethyl)amino]benzoic acid?
The InChIKey is KUYVQGSKFQJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-13(8(2)11(14)15)10-6-4-9(5-7-10)12(16)17/h4-8H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[1-carboxyethyl(ethyl)amino]benzoic acid?
4-[1-carboxyethyl(ethyl)amino]benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-carboxyethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 90744202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).