1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol

C14H19NO3 — CID 12733302

IUPAC1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)C1=COc2ccccc2O1
InChIInChI=1S/C14H19NO3/c1-14(2,3)15-8-10(16)13-9-17-11-6-4-5-7-12(11)18-13/h4-7,9-10,15-16H,8H2,1-3H3
InChIKeyZGYGPFMXHNKTIY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.05
Rot. Bonds3

About 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol

1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol (PubChem CID 12733302) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol
PubChem CID12733302
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)C1=COc2ccccc2O1
InChIInChI=1S/C14H19NO3/c1-14(2,3)15-8-10(16)13-9-17-11-6-4-5-7-12(11)18-13/h4-7,9-10,15-16H,8H2,1-3H3
InChIKeyZGYGPFMXHNKTIY-UHFFFAOYSA-N
XLogP2.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol?
The IUPAC name of 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol (CID 12733302) is 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol.
What is the SMILES notation for 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol?
The canonical SMILES for 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol is CC(C)(C)NCC(O)C1=COc2ccccc2O1.
What is the InChIKey of 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol?
The InChIKey is ZGYGPFMXHNKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)15-8-10(16)13-9-17-11-6-4-5-7-12(11)18-13/h4-7,9-10,15-16H,8H2,1-3H3.
What are the key properties of 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol?
1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol has a molecular weight of 249.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-benzodioxin-3-yl)-2-(tert-butylamino)ethanol is sourced from PubChem (CID 12733302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).