3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid

C9H14N2O3S — CID 141074185

IUPAC3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)c1ccncc1
InChIInChI=1S/C9H14N2O3S/c1-11(7-2-8-15(12,13)14)9-3-5-10-6-4-9/h3-6H,2,7-8H2,1H3,(H,12,13,14)
InChIKeySTXUVUBPTFWPGH-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.80
Rot. Bonds5

About 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid

3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid (PubChem CID 141074185) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
PubChem CID141074185
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)c1ccncc1
InChIInChI=1S/C9H14N2O3S/c1-11(7-2-8-15(12,13)14)9-3-5-10-6-4-9/h3-6H,2,7-8H2,1H3,(H,12,13,14)
InChIKeySTXUVUBPTFWPGH-UHFFFAOYSA-N
XLogP0.80
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.80
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

3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid
CID 156832573
N-(5-chloropentyl)-N-methylpyridin-4-amine
CID 107205359
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
4-[methyl(pyridin-4-yl)amino]butan-2-ol
CID 115745235
2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid
CID 89285890
N'-methyl-N'-pyridin-4-ylmethanediamine
CID 115225635
N'-hydroxy-3-[methyl(pyridin-4-yl)amino]propanimidamide
CID 43186264
N-methyl-N-(3-piperazin-1-ylpropyl)pyridin-4-amine
CID 115230518
3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
CID 87177450
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
N-methyl-N-(2-methylpropyl)pyridin-4-amine
CID 123668191

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid (CID 141074185) is 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)c1ccncc1.
What is the InChIKey of 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid?
The InChIKey is STXUVUBPTFWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-11(7-2-8-15(12,13)14)9-3-5-10-6-4-9/h3-6H,2,7-8H2,1H3,(H,12,13,14).
What are the key properties of 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid?
3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid has a molecular weight of 230.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 141074185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).