3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline

C22H26N2O3S — CID 88811425

IUPAC3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
SMILESCCN(Cc1ccccc1)c1cccc(C)c1.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H19N.C6H7NO3S/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16;7-5-2-1-3-6(4-5)11(8,9)10/h4-12H,3,13H2,1-2H3;1-4H,7H2,(H,8,9,10)
InChIKeySMHZBSZXMHCQPP-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.54
Rot. Bonds5

About 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline

3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline (PubChem CID 88811425) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
PubChem CID88811425
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
SMILESCCN(Cc1ccccc1)c1cccc(C)c1.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H19N.C6H7NO3S/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16;7-5-2-1-3-6(4-5)11(8,9)10/h4-12H,3,13H2,1-2H3;1-4H,7H2,(H,8,9,10)
InChIKeySMHZBSZXMHCQPP-UHFFFAOYSA-N
XLogP4.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
CID 162715247
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
CID 88815283
acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline
CID 158779403
3-[(N-ethyl-3-methylanilino)methyl]-4-methylaniline
CID 82131996
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-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline?
The IUPAC name of 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline (CID 88811425) is 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline.
What is the SMILES notation for 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline?
The canonical SMILES for 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline is CCN(Cc1ccccc1)c1cccc(C)c1.Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline?
The InChIKey is SMHZBSZXMHCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C6H7NO3S/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16;7-5-2-1-3-6(4-5)11(8,9)10/h4-12H,3,13H2,1-2H3;1-4H,7H2,(H,8,9,10).
What are the key properties of 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline?
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline has a molecular weight of 398.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline is sourced from PubChem (CID 88811425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).