[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate

C13H21NO6S — CID 46780103

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
SMILESCC(C)(C)NCC(O)c1ccc(OS(=O)(=O)O)c(CO)c1
InChIInChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyFPMLHYFHLRTRMB-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.78
Rot. Bonds6

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate (PubChem CID 46780103) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
PubChem CID46780103
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
SMILESCC(C)(C)NCC(O)c1ccc(OS(=O)(=O)O)c(CO)c1
InChIInChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyFPMLHYFHLRTRMB-UHFFFAOYSA-N
XLogP0.78
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479748
(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479745
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
CID 42644902
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid
CID 46946265
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
CID 127256212
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate (CID 46780103) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate is CC(C)(C)NCC(O)c1ccc(OS(=O)(=O)O)c(CO)c1.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate?
The InChIKey is FPMLHYFHLRTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19).
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate has a molecular weight of 319.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate is sourced from PubChem (CID 46780103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).