5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid

C9H14N2O3S — CID 88820450

IUPAC5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid
SMILESCNC(C)c1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C9H14N2O3S/c1-6(11-2)8-4-3-7(10)5-9(8)15(12,13)14/h3-6,11H,10H2,1-2H3,(H,12,13,14)
InChIKeyKETGLRLLWVZVSN-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.80
Rot. Bonds3

About 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid

5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid (PubChem CID 88820450) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid
PubChem CID88820450
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid
SMILESCNC(C)c1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C9H14N2O3S/c1-6(11-2)8-4-3-7(10)5-9(8)15(12,13)14/h3-6,11H,10H2,1-2H3,(H,12,13,14)
InChIKeyKETGLRLLWVZVSN-UHFFFAOYSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid (CID 88820450) is 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid is CNC(C)c1ccc(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid?
The InChIKey is KETGLRLLWVZVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(11-2)8-4-3-7(10)5-9(8)15(12,13)14/h3-6,11H,10H2,1-2H3,(H,12,13,14).
What are the key properties of 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid?
5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid has a molecular weight of 230.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(methylamino)ethyl]benzenesulfonic acid is sourced from PubChem (CID 88820450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).