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

C20H25NO5S — CID 162715244

IUPAC3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
SMILESCCN(Cc1c(C)cc(S(=O)(=O)O)cc1CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C20H25NO5S/c1-4-21(17-7-5-6-14(2)10-17)13-19-15(3)11-18(27(24,25)26)12-16(19)8-9-20(22)23/h5-7,10-12H,4,8-9,13H2,1-3H3,(H,22,23)(H,24,25,26)
InChIKeyWDDHTHDLXITIED-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.59
Rot. Bonds8

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

3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid (PubChem CID 162715244) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
PubChem CID162715244
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
SMILESCCN(Cc1c(C)cc(S(=O)(=O)O)cc1CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C20H25NO5S/c1-4-21(17-7-5-6-14(2)10-17)13-19-15(3)11-18(27(24,25)26)12-16(19)8-9-20(22)23/h5-7,10-12H,4,8-9,13H2,1-3H3,(H,22,23)(H,24,25,26)
InChIKeyWDDHTHDLXITIED-UHFFFAOYSA-N
XLogP3.59
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.59
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]-5-sulfophenyl]propanoic acid
CID 162715247
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731381
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967
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-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid?
The IUPAC name of 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid (CID 162715244) is 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid is CCN(Cc1c(C)cc(S(=O)(=O)O)cc1CCC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid?
The InChIKey is WDDHTHDLXITIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-4-21(17-7-5-6-14(2)10-17)13-19-15(3)11-18(27(24,25)26)12-16(19)8-9-20(22)23/h5-7,10-12H,4,8-9,13H2,1-3H3,(H,22,23)(H,24,25,26).
What are the key properties of 3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid?
3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid has a molecular weight of 391.49 g/mol, XLogP of 3.59, 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]-3-methyl-5-sulfophenyl]propanoic acid is sourced from PubChem (CID 162715244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).