5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

C12H19NO3 — CID 5403

💊View drug profile → terbutaline
IUPAC5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
InChIKeyXWTYSIMOBUGWOL-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds3

About 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol (PubChem CID 5403) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
PubChem CID5403
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
InChIKeyXWTYSIMOBUGWOL-UHFFFAOYSA-N
XLogP1.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol?
The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol (CID 5403) is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol is CC(C)(C)NCC(O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol?
The InChIKey is XWTYSIMOBUGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3.
What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol?
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol has a molecular weight of 225.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol is sourced from PubChem (CID 5403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).