4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid

C18H23NO4S — CID 21435855

IUPAC4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
SMILESCCN(CCOc1ccc(S(=O)(=O)O)cc1C)c1cccc(C)c1
InChIInChI=1S/C18H23NO4S/c1-4-19(16-7-5-6-14(2)12-16)10-11-23-18-9-8-17(13-15(18)3)24(20,21)22/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,21,22)
InChIKeyKAMHZDVZSXQTQP-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.46
Rot. Bonds7

About 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid

4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid (PubChem CID 21435855) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
PubChem CID21435855
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
SMILESCCN(CCOc1ccc(S(=O)(=O)O)cc1C)c1cccc(C)c1
InChIInChI=1S/C18H23NO4S/c1-4-19(16-7-5-6-14(2)12-16)10-11-23-18-9-8-17(13-15(18)3)24(20,21)22/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,21,22)
InChIKeyKAMHZDVZSXQTQP-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
N-ethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54163306
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
2-[2-(N-ethyl-3-methylanilino)ethoxy]benzonitrile
CID 61076936
3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
CID 162715247
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
CID 88815283
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
CID 162715244

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid (CID 21435855) is 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid is CCN(CCOc1ccc(S(=O)(=O)O)cc1C)c1cccc(C)c1.
What is the InChIKey of 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid?
The InChIKey is KAMHZDVZSXQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-4-19(16-7-5-6-14(2)12-16)10-11-23-18-9-8-17(13-15(18)3)24(20,21)22/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid?
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid has a molecular weight of 349.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 21435855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).