[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid

C7H18N2O5S — CID 15354195

IUPAC[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid
SMILESCNCCCOCC(O)CNS(=O)(=O)O
InChIInChI=1S/C7H18N2O5S/c1-8-3-2-4-14-6-7(10)5-9-15(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)
InChIKeyATROLXZXJAFTGU-UHFFFAOYSA-N
MW242.30 g/mol
LogP-1.63
Rot. Bonds9

About [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid

[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid (PubChem CID 15354195) has the molecular formula C7H18N2O5S and a molecular weight of 242.30 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid.

Molecular Properties

Compound Name[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid
PubChem CID15354195
Molecular FormulaC7H18N2O5S
Molecular Weight242.30 g/mol
Exact Mass242.09
IUPAC Name[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid
SMILESCNCCCOCC(O)CNS(=O)(=O)O
InChIInChI=1S/C7H18N2O5S/c1-8-3-2-4-14-6-7(10)5-9-15(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13)
InChIKeyATROLXZXJAFTGU-UHFFFAOYSA-N
XLogP-1.63
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminoethoxy)-2-hydroxypropyl]sulfamic acid
CID 15354179
N-[3-[(3-butoxy-2-hydroxypropyl)amino]propyl]methanesulfonamide
CID 107266523
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid
CID 166824674
N-methyl-3-[3-(2-methylpropoxy)propoxy]propan-1-amine
CID 156523770
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
N-(3-butoxy-2-hydroxypropyl)acetamide
CID 45119319
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488
1-(2-methoxyethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 82723139

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid?
The IUPAC name of [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid (CID 15354195) is [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid.
What is the SMILES notation for [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid?
The canonical SMILES for [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid is CNCCCOCC(O)CNS(=O)(=O)O.
What is the InChIKey of [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid?
The InChIKey is ATROLXZXJAFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O5S/c1-8-3-2-4-14-6-7(10)5-9-15(11,12)13/h7-10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid?
[2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid has a molecular weight of 242.30 g/mol, XLogP of -1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-(methylamino)propoxy]propyl]sulfamic acid is sourced from PubChem (CID 15354195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).