2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid

C24H29ClN2O4S — CID 88812266

IUPAC2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1.CCOc1ccc(N)c(Cl)c1
InChIInChI=1S/C16H19NO3S.C8H10ClNO/c1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;1-2-11-6-3-4-8(10)7(9)5-6/h4-11H,3,12H2,1-2H3,(H,18,19,20);3-5H,2,10H2,1H3
InChIKeyVWNUXDXZDNUGOD-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.59
Rot. Bonds7

About 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid

2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid (PubChem CID 88812266) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
PubChem CID88812266
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1.CCOc1ccc(N)c(Cl)c1
InChIInChI=1S/C16H19NO3S.C8H10ClNO/c1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;1-2-11-6-3-4-8(10)7(9)5-6/h4-11H,3,12H2,1-2H3,(H,18,19,20);3-5H,2,10H2,1H3
InChIKeyVWNUXDXZDNUGOD-UHFFFAOYSA-N
XLogP5.59
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
CID 88812195
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium
CID 134189851
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
CID 88815283
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
2-(3-acetamido-N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethylanilino)ethyl hydrogen sulfate;2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid;N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;N-[3-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]phenyl]acetamide;N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline
CID 158552247
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid?
The IUPAC name of 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid (CID 88812266) is 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid?
The canonical SMILES for 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid is CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1.CCOc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid?
The InChIKey is VWNUXDXZDNUGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S.C8H10ClNO/c1-3-17(15-8-4-6-13(2)10-15)12-14-7-5-9-16(11-14)21(18,19)20;1-2-11-6-3-4-8(10)7(9)5-6/h4-11H,3,12H2,1-2H3,(H,18,19,20);3-5H,2,10H2,1H3.
What are the key properties of 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid?
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid has a molecular weight of 477.03 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid is sourced from PubChem (CID 88812266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).