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

C13H21NO3 — CID 2083

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChIKeyNDAUXUAQIAJITI-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.31
Rot. Bonds4

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

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 2083) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID2083
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
InChIKeyNDAUXUAQIAJITI-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 2083) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is NDAUXUAQIAJITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(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 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 2083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).