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

C13H17NO2 — CID 91354723

IUPAC2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
SMILESNCCC1=COC(CC2=CC=CCC2)=CO1
InChIInChI=1S/C13H17NO2/c14-7-6-12-9-16-13(10-15-12)8-11-4-2-1-3-5-11/h1-2,4,9-10H,3,5-8,14H2
InChIKeyKNTSNCGUACIRDG-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.73
Rot. Bonds4

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

2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine (PubChem CID 91354723) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
PubChem CID91354723
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
SMILESNCCC1=COC(CC2=CC=CCC2)=CO1
InChIInChI=1S/C13H17NO2/c14-7-6-12-9-16-13(10-15-12)8-11-4-2-1-3-5-11/h1-2,4,9-10H,3,5-8,14H2
InChIKeyKNTSNCGUACIRDG-UHFFFAOYSA-N
XLogP2.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine
CID 66875789
3-Cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
CID 69136576
1-[6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
CID 90833504
1-[5-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
CID 90994155
2-[6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
CID 91253538
2-(3-Ethoxycyclohex-2-en-1-ylidene)ethan-1-amine
CID 71377535
[3-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine
CID 71773394
4-(3,4-dihydro-2H-pyran-5-yl)pent-3-en-1-amine
CID 104059447
(E)-4-(3,4-dihydro-2H-pyran-5-yl)but-3-en-1-amine
CID 104059448
(2E)-2-(3-ethoxycyclohex-2-en-1-ylidene)ethanamine
CID 127260918

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
The IUPAC name of 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine (CID 91354723) is 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
The canonical SMILES for 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine is NCCC1=COC(CC2=CC=CCC2)=CO1.
What is the InChIKey of 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
The InChIKey is KNTSNCGUACIRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-7-6-12-9-16-13(10-15-12)8-11-4-2-1-3-5-11/h1-2,4,9-10H,3,5-8,14H2.
What are the key properties of 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine has a molecular weight of 219.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine is sourced from PubChem (CID 91354723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).