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

C12H22Cl2N2O3 — CID 67108168

IUPAC6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C12H20N2O3.2ClH/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;2*1H
InChIKeyXIDFCZTVVCWBGN-UHFFFAOYSA-N
MW313.23 g/mol
LogP-5.07
Rot. Bonds4

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

6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride (PubChem CID 67108168) has the molecular formula C12H22Cl2N2O3 and a molecular weight of 313.23 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride
PubChem CID67108168
Molecular FormulaC12H22Cl2N2O3
Molecular Weight313.23 g/mol
Exact Mass312.10
IUPAC Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C12H20N2O3.2ClH/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;2*1H
InChIKeyXIDFCZTVVCWBGN-UHFFFAOYSA-N
XLogP-5.07
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 5-5.07
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;hydron;dichloride?
The IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride (CID 67108168) is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride.
What is the SMILES notation for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride?
The canonical SMILES for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride is CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride?
The InChIKey is XIDFCZTVVCWBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3.2ClH/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;2*1H.
What are the key properties of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride?
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;hydron;dichloride has a molecular weight of 313.23 g/mol, XLogP of -5.07, 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;hydron;dichloride is sourced from PubChem (CID 67108168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).