3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid

C19H23NO5S — CID 162715247

IUPAC3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
SMILESCCN(Cc1ccc(S(=O)(=O)O)cc1CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C19H23NO5S/c1-3-20(17-6-4-5-14(2)11-17)13-16-7-9-18(26(23,24)25)12-15(16)8-10-19(21)22/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyLGSRJALQYRWSGR-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.29
Rot. Bonds8

About 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid

3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid (PubChem CID 162715247) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
PubChem CID162715247
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
SMILESCCN(Cc1ccc(S(=O)(=O)O)cc1CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C19H23NO5S/c1-3-20(17-6-4-5-14(2)11-17)13-16-7-9-18(26(23,24)25)12-15(16)8-10-19(21)22/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyLGSRJALQYRWSGR-UHFFFAOYSA-N
XLogP3.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
CID 162715244
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731381
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
4-[ethyl-(3-methylphenyl)sulfamoyl]butanoic acid
CID 28513979
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
CID 88815283
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid?
The IUPAC name of 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid (CID 162715247) is 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid is CCN(Cc1ccc(S(=O)(=O)O)cc1CCC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid?
The InChIKey is LGSRJALQYRWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-3-20(17-6-4-5-14(2)11-17)13-16-7-9-18(26(23,24)25)12-15(16)8-10-19(21)22/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid?
3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid is sourced from PubChem (CID 162715247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).