3-anilino-2-methylpropane-1-sulfonic acid

C10H15NO3S — CID 23361599

IUPAC3-anilino-2-methylpropane-1-sulfonic acid
SMILESCC(CNc1ccccc1)CS(=O)(=O)O
InChIInChI=1S/C10H15NO3S/c1-9(8-15(12,13)14)7-11-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,12,13,14)
InChIKeyYERLJVADNWILOY-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.62
Rot. Bonds5

About 3-anilino-2-methylpropane-1-sulfonic acid

3-anilino-2-methylpropane-1-sulfonic acid (PubChem CID 23361599) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-anilino-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-anilino-2-methylpropane-1-sulfonic acid
PubChem CID23361599
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-anilino-2-methylpropane-1-sulfonic acid
SMILESCC(CNc1ccccc1)CS(=O)(=O)O
InChIInChI=1S/C10H15NO3S/c1-9(8-15(12,13)14)7-11-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,12,13,14)
InChIKeyYERLJVADNWILOY-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-anilinopropane-1,2-disulfonic acid
CID 88633278
2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid
CID 88647383
N-(2-methylsulfonylpropyl)aniline
CID 104519124
2-methyl-N-phenyl-N'-propan-2-ylpropane-1,3-diamine
CID 22075486
bis(N-ethylaniline);sulfuric acid
CID 172710683
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
2-phenylpropane-1-sulfonic acid
CID 18989058
N-(2-pentylsulfonylpropyl)aniline
CID 107757153
N-(2-bromopropyl)aniline
CID 13183607
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid
CID 46833729
3-amino-2-(anilinomethyl)butanoic acid
CID 22626953

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-anilino-2-methylpropane-1-sulfonic acid (CID 23361599) is 3-anilino-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-anilino-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-anilino-2-methylpropane-1-sulfonic acid is CC(CNc1ccccc1)CS(=O)(=O)O.
What is the InChIKey of 3-anilino-2-methylpropane-1-sulfonic acid?
The InChIKey is YERLJVADNWILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-9(8-15(12,13)14)7-11-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,12,13,14).
What are the key properties of 3-anilino-2-methylpropane-1-sulfonic acid?
3-anilino-2-methylpropane-1-sulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 23361599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).