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

C12H21ClN2O3 — CID 3061720

IUPAC6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl
InChIInChI=1S/C12H20N2O3.ClH/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;1H
InChIKeyGPDAJAWUGSTOSA-UHFFFAOYSA-N
MW276.76 g/mol
LogP1.12
Rot. Bonds4

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

6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride (PubChem CID 3061720) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride
PubChem CID3061720
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl
InChIInChI=1S/C12H20N2O3.ClH/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;1H
InChIKeyGPDAJAWUGSTOSA-UHFFFAOYSA-N
XLogP1.12
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride?
The IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride (CID 3061720) is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride.
What is the SMILES notation for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride?
The canonical SMILES for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride is CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.
What is the InChIKey of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride?
The InChIKey is GPDAJAWUGSTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3.ClH/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;1H.
What are the key properties of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride?
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydrochloride has a molecular weight of 276.76 g/mol, XLogP of 1.12, 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;hydrochloride is sourced from PubChem (CID 3061720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).