4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol

C15H27NO4 — CID 174929036

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCO
InChIInChI=1S/C13H21NO3.C2H6O/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-2-3/h4-6,12,14-17H,7-8H2,1-3H3;3H,2H2,1H3
InChIKeyBHXGYALXHFHSSA-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.30
Rot. Bonds4

About 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol (PubChem CID 174929036) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
PubChem CID174929036
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCO
InChIInChI=1S/C13H21NO3.C2H6O/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-2-3/h4-6,12,14-17H,7-8H2,1-3H3;3H,2H2,1H3
InChIKeyBHXGYALXHFHSSA-UHFFFAOYSA-N
XLogP1.30
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564
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
[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]-2-hydroxybenzaldehyde
CID 57367253
CID 153349668
CID 153349668
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol (CID 174929036) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCO.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol?
The InChIKey is BHXGYALXHFHSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.C2H6O/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-2-3/h4-6,12,14-17H,7-8H2,1-3H3;3H,2H2,1H3.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol?
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol has a molecular weight of 285.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol is sourced from PubChem (CID 174929036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).