3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol

C13H21NO3 — CID 97301960

IUPAC3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
SMILESCC(C)(C)NC[C@@H](O)c1cc(O)cc(CO)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)10-4-9(8-15)5-11(16)6-10/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1
InChIKeyNRHDTFNDQBINTQ-GFCCVEGCSA-N
MW239.31 g/mol
LogP1.31
Rot. Bonds4

About 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol

3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol (PubChem CID 97301960) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
PubChem CID97301960
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
SMILESCC(C)(C)NC[C@@H](O)c1cc(O)cc(CO)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)10-4-9(8-15)5-11(16)6-10/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1
InChIKeyNRHDTFNDQBINTQ-GFCCVEGCSA-N
XLogP1.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
CID 67856539
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]pyridin-3-ol;dihydrochloride
CID 138472967
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
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
1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 70405373
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol?
The IUPAC name of 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol (CID 97301960) is 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol.
What is the SMILES notation for 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol?
The canonical SMILES for 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol is CC(C)(C)NC[C@@H](O)c1cc(O)cc(CO)c1.
What is the InChIKey of 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol?
The InChIKey is NRHDTFNDQBINTQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)10-4-9(8-15)5-11(16)6-10/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol?
3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol has a molecular weight of 239.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol is sourced from PubChem (CID 97301960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).