4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid

C14H25NO6S — CID 52911505

IUPAC4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
SMILESCC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CS(=O)(=O)O
InChIInChI=1S/C13H21NO3.CH4O3S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;1H3,(H,2,3,4)/t12-;/m0./s1
InChIKeyFVDRWFBZHDINJS-YDALLXLXSA-N
MW335.42 g/mol
LogP0.81
Rot. Bonds4

About 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid (PubChem CID 52911505) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid.

Molecular Properties

Compound Name4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
PubChem CID52911505
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
SMILESCC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CS(=O)(=O)O
InChIInChI=1S/C13H21NO3.CH4O3S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;1H3,(H,2,3,4)/t12-;/m0./s1
InChIKeyFVDRWFBZHDINJS-YDALLXLXSA-N
XLogP0.81
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564
bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
CID 127256212
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride
CID 90678858
(1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479748
(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479745
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
CID 42644902
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid?
The IUPAC name of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid (CID 52911505) is 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid.
What is the SMILES notation for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid?
The canonical SMILES for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid is CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CS(=O)(=O)O.
What is the InChIKey of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid?
The InChIKey is FVDRWFBZHDINJS-YDALLXLXSA-N. The full InChI is InChI=1S/C13H21NO3.CH4O3S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;1H3,(H,2,3,4)/t12-;/m0./s1.
What are the key properties of 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid?
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid has a molecular weight of 335.42 g/mol, XLogP of 0.81, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid is sourced from PubChem (CID 52911505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).