4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol

C13H21NO4 — CID 559926

IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO4/c1-13(2,3)14-7-9(15)8-18-10-4-5-11(16)12(17)6-10/h4-6,9,14-17H,7-8H2,1-3H3
InChIKeyGWXLUBAMOLHDHG-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.23
Rot. Bonds5

About 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol

4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol (PubChem CID 559926) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol
PubChem CID559926
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO4/c1-13(2,3)14-7-9(15)8-18-10-4-5-11(16)12(17)6-10/h4-6,9,14-17H,7-8H2,1-3H3
InChIKeyGWXLUBAMOLHDHG-UHFFFAOYSA-N
XLogP1.23
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol (CID 559926) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol is CC(C)(C)NCC(O)COc1ccc(O)c(O)c1.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol?
The InChIKey is GWXLUBAMOLHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)14-7-9(15)8-18-10-4-5-11(16)12(17)6-10/h4-6,9,14-17H,7-8H2,1-3H3.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol?
4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol has a molecular weight of 255.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol is sourced from PubChem (CID 559926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).