4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid

C11H17NO4S — CID 175277279

IUPAC4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNc1cccc(CO)c1
InChIInChI=1S/C11H17NO4S/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-17(14,15)16/h3-5,8,12-13H,1-2,6-7,9H2,(H,14,15,16)
InChIKeyYEOYMRPBSMFUKX-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.26
Rot. Bonds7

About 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid

4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid (PubChem CID 175277279) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid
PubChem CID175277279
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNc1cccc(CO)c1
InChIInChI=1S/C11H17NO4S/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-17(14,15)16/h3-5,8,12-13H,1-2,6-7,9H2,(H,14,15,16)
InChIKeyYEOYMRPBSMFUKX-UHFFFAOYSA-N
XLogP1.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
2-[3-(4-aminobutylamino)phenyl]ethanol
CID 83963103
[3-(2,2-difluoroethylamino)phenyl]methanol
CID 130693904
2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 107651406
[3-(2,2-dimethylpropylamino)phenyl]methanol
CID 20785829
[3-[3-(2-aminoethylamino)phenyl]phenyl]methanol
CID 71173377
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
3-(4-iodoanilino)propane-1-sulfonic acid
CID 14763212
2-[[3-(hydroxymethyl)phenyl]sulfamoyl]acetic acid
CID 43712124
N-(2,6-dimethylphenyl)-2-[3-(hydroxymethyl)anilino]acetamide
CID 110877923
[3-(3-methylbut-2-enylamino)phenyl]methanol
CID 131065051
2,6-difluoro-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 79891427

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid?
The IUPAC name of 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid (CID 175277279) is 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid is O=S(=O)(O)CCCCNc1cccc(CO)c1.
What is the InChIKey of 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid?
The InChIKey is YEOYMRPBSMFUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-17(14,15)16/h3-5,8,12-13H,1-2,6-7,9H2,(H,14,15,16).
What are the key properties of 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid?
4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid has a molecular weight of 259.33 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)anilino]butane-1-sulfonic acid is sourced from PubChem (CID 175277279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).