3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid

C16H19NO3S — CID 101317585

IUPAC3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
SMILESCCN(Cc1ccccc1)c1cc(C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C16H19NO3S/c1-3-17(12-14-7-5-4-6-8-14)15-9-13(2)10-16(11-15)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)
InChIKeyOIQDNUMEMZTKRZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.27
Rot. Bonds5

About 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid

3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid (PubChem CID 101317585) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
PubChem CID101317585
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
SMILESCCN(Cc1ccccc1)c1cc(C)cc(S(=O)(=O)O)c1
InChIInChI=1S/C16H19NO3S/c1-3-17(12-14-7-5-4-6-8-14)15-9-13(2)10-16(11-15)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20)
InChIKeyOIQDNUMEMZTKRZ-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-ethyl-3,5-dimethyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]aniline
CID 51120749
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
CID 173362541
CID 173362541
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
CID 162715244
3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
CID 88812195
2-amino-4-[benzyl(ethyl)amino]benzenesulfonamide
CID 79466847

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid (CID 101317585) is 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid is CCN(Cc1ccccc1)c1cc(C)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid?
The InChIKey is OIQDNUMEMZTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-17(12-14-7-5-4-6-8-14)15-9-13(2)10-16(11-15)21(18,19)20/h4-11H,3,12H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid?
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid has a molecular weight of 305.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 101317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).