1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine

C13H17NO2 — CID 90833504

IUPAC1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
SMILESCC(N)C1=COC=C(CC2=CC=CCC2)O1
InChIInChI=1S/C13H17NO2/c1-10(14)13-9-15-8-12(16-13)7-11-5-3-2-4-6-11/h2-3,5,8-10H,4,6-7,14H2,1H3
InChIKeyDABOWJIBKDJEPQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.73
Rot. Bonds3

About 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine

1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine (PubChem CID 90833504) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
PubChem CID90833504
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
SMILESCC(N)C1=COC=C(CC2=CC=CCC2)O1
InChIInChI=1S/C13H17NO2/c1-10(14)13-9-15-8-12(16-13)7-11-5-3-2-4-6-11/h2-3,5,8-10H,4,6-7,14H2,1H3
InChIKeyDABOWJIBKDJEPQ-UHFFFAOYSA-N
XLogP2.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
CID 57479931
1-(5-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine
CID 67493337
(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride
CID 68747640
1-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine
CID 68764051
Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine
CID 68945861
5-[(1Z)-buta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-pyran-4-amine
CID 89385260
1-[5-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
CID 90994155
2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanamine
CID 91214374
2-[6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
CID 91253538
2-[5-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine
CID 91354723
5-Cyclohexa-1,3-dien-1-yl-2-methoxycyclohexa-2,4-dien-1-amine
CID 123779423
(Z)-3-methylidene-1-[(2E)-4-methylpenta-2,4-dien-2-yl]oxyhex-4-en-2-amine
CID 132206344

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
The IUPAC name of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine (CID 90833504) is 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine.
What is the SMILES notation for 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
The canonical SMILES for 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine is CC(N)C1=COC=C(CC2=CC=CCC2)O1.
What is the InChIKey of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
The InChIKey is DABOWJIBKDJEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(14)13-9-15-8-12(16-13)7-11-5-3-2-4-6-11/h2-3,5,8-10H,4,6-7,14H2,1H3.
What are the key properties of 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine?
1-[6-(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, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethanamine is sourced from PubChem (CID 90833504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).