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

C17H21NO4S — CID 21391324

IUPAC4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
SMILESCCN(CCOc1ccc(S(=O)(=O)O)cc1)c1cccc(C)c1
InChIInChI=1S/C17H21NO4S/c1-3-18(15-6-4-5-14(2)13-15)11-12-22-16-7-9-17(10-8-16)23(19,20)21/h4-10,13H,3,11-12H2,1-2H3,(H,19,20,21)
InChIKeyRFQBKLJVXGBCDP-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.15
Rot. Bonds7

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

4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid (PubChem CID 21391324) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
PubChem CID21391324
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
SMILESCCN(CCOc1ccc(S(=O)(=O)O)cc1)c1cccc(C)c1
InChIInChI=1S/C17H21NO4S/c1-3-18(15-6-4-5-14(2)13-15)11-12-22-16-7-9-17(10-8-16)23(19,20)21/h4-10,13H,3,11-12H2,1-2H3,(H,19,20,21)
InChIKeyRFQBKLJVXGBCDP-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.15
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]-3-methylbenzenesulfonic acid
CID 21435855
N-ethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54163306
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
N-ethyl-3-fluoro-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]aniline
CID 55868879
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-(4-methylphenoxy)acetamide
CID 46684568
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
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133401
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
4-amino-2,6-dimethylbenzene-1,3-dicarbonitrile;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
CID 88819342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid?
The IUPAC name of 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid (CID 21391324) is 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid?
The canonical SMILES for 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid is CCN(CCOc1ccc(S(=O)(=O)O)cc1)c1cccc(C)c1.
What is the InChIKey of 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid?
The InChIKey is RFQBKLJVXGBCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-18(15-6-4-5-14(2)13-15)11-12-22-16-7-9-17(10-8-16)23(19,20)21/h4-10,13H,3,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid?
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid has a molecular weight of 335.43 g/mol, XLogP of 3.15, 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]benzenesulfonic acid is sourced from PubChem (CID 21391324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).