2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine

C12H15NO3 — CID 70105527

IUPAC2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine
SMILESNCCOC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C12H15NO3/c13-6-7-14-12-9-15-11(8-16-12)10-4-2-1-3-5-10/h1-2,4,8-9H,3,5-7,13H2
InChIKeyWHMQUAKLVLQLSE-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.93
Rot. Bonds4

About 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine

2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine (PubChem CID 70105527) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine.

Molecular Properties

Compound Name2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine
PubChem CID70105527
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine
SMILESNCCOC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C12H15NO3/c13-6-7-14-12-9-15-11(8-16-12)10-4-2-1-3-5-10/h1-2,4,8-9H,3,5-7,13H2
InChIKeyWHMQUAKLVLQLSE-UHFFFAOYSA-N
XLogP1.93
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine?
The IUPAC name of 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine (CID 70105527) is 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine.
What is the SMILES notation for 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine?
The canonical SMILES for 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine is NCCOC1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine?
The InChIKey is WHMQUAKLVLQLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-6-7-14-12-9-15-11(8-16-12)10-4-2-1-3-5-10/h1-2,4,8-9H,3,5-7,13H2.
What are the key properties of 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine?
2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine has a molecular weight of 221.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxy]ethanamine is sourced from PubChem (CID 70105527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).