6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol

C12H20N2O3 — CID 4845

💊View drug profile → pirbuterol
IUPAC6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
InChIKeyVQDBNKDJNJQRDG-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.70
Rot. Bonds4

About 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol

6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol (PubChem CID 4845) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
PubChem CID4845
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
InChIKeyVQDBNKDJNJQRDG-UHFFFAOYSA-N
XLogP0.70
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Pirbuterol Acetate
CID 171674
3-Hydroxy-2-hydroxymethyl-6-methylpyridine
CID 135128
Pirbuterol monohydrochloride
CID 3061720
Pirbuterol Hydrochloride
CID 68658
Pirbuterol, (R)-
CID 3246659
Prisotinol
CID 131302
3-Hydroxy-2,6-bis(hydroxymethyl)pyridine hydrochloride
CID 12414156
12-(5-Hydroxy-6-methyl-2-pyridinyl)dodecane-1,5-diol
CID 57379200
6-(7-Hydroxydodecyl)-2-methylpyridin-3-ol
CID 57379202
6-(8-Hydroxydodecyl)-2-methylpyridin-3-ol
CID 57379203
12-(5-Hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol
CID 57382622
(1S)-2-(tert-butylamino)-1-[6-(trifluoromethyl)pyridin-2-yl]ethanol
CID 155154344

Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol?
The IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol (CID 4845) is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol.
What is the SMILES notation for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol?
The canonical SMILES for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol is CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.
What is the InChIKey of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol?
The InChIKey is VQDBNKDJNJQRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3.
What are the key properties of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol?
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol has a molecular weight of 240.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol is sourced from PubChem (CID 4845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).