4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C22H31NO6 — CID 171380564

IUPAC4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(COCC(O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C22H31NO6/c1-22(2,3)23-10-20(27)14-4-7-19(26)17(9-14)12-29-13-21(28)15-5-6-18(25)16(8-15)11-24/h4-9,20-21,23-28H,10-13H2,1-3H3
InChIKeyVLLIETXWNWJYBI-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.26
Rot. Bonds9

About 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 171380564) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID171380564
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(COCC(O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C22H31NO6/c1-22(2,3)23-10-20(27)14-4-7-19(26)17(9-14)12-29-13-21(28)15-5-6-18(25)16(8-15)11-24/h4-9,20-21,23-28H,10-13H2,1-3H3
InChIKeyVLLIETXWNWJYBI-UHFFFAOYSA-N
XLogP2.26
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol with MolForge

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Related Compounds

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
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
(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-[(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
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
CID 42644902
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate
CID 54120830
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 171380564) is 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is CC(C)(C)NCC(O)c1ccc(O)c(COCC(O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is VLLIETXWNWJYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-22(2,3)23-10-20(27)14-4-7-19(26)17(9-14)12-29-13-21(28)15-5-6-18(25)16(8-15)11-24/h4-9,20-21,23-28H,10-13H2,1-3H3.
What are the key properties of 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 405.49 g/mol, XLogP of 2.26, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 171380564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).