3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid

C8H19NO4S — CID 163987665

IUPAC3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCCCCN(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-3-4-5-9(2)6-8(10)7-14(11,12)13/h8,10H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyTXTSXABTQKVCQM-UHFFFAOYSA-N
MW225.31 g/mol
LogP-0.03
Rot. Bonds7

About 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid

3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 163987665) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
PubChem CID163987665
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESCCCCN(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-3-4-5-9(2)6-8(10)7-14(11,12)13/h8,10H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyTXTSXABTQKVCQM-UHFFFAOYSA-N
XLogP-0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408
1-chloro-3-[methyl(pentyl)amino]propan-2-ol
CID 112561245
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid
CID 137426918
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
CID 175039128
1-[butyl(methyl)amino]-3-(propan-2-ylamino)propan-2-ol
CID 43165831
1-[butyl(methyl)amino]-3-(propylamino)propan-2-ol
CID 43165832

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid (CID 163987665) is 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid is CCCCN(C)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is TXTSXABTQKVCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-3-4-5-9(2)6-8(10)7-14(11,12)13/h8,10H,3-7H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid?
3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 225.31 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 163987665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).