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

C12H15NO2 — CID 71773394

IUPAC[3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine
SMILESNCC1=C(CC2=CC=CCC2)OC=CO1
InChIInChI=1S/C12H15NO2/c13-9-12-11(14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,6-7H,3,5,8-9,13H2
InChIKeyLQZSMVUQIMCQQO-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.34
Rot. Bonds3

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

[3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine (PubChem CID 71773394) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine.

Molecular Properties

Compound Name[3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine
PubChem CID71773394
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine
SMILESNCC1=C(CC2=CC=CCC2)OC=CO1
InChIInChI=1S/C12H15NO2/c13-9-12-11(14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,6-7H,3,5,8-9,13H2
InChIKeyLQZSMVUQIMCQQO-UHFFFAOYSA-N
XLogP2.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 57479928
Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine
CID 68945861
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-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
2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 174520412
(3-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride
CID 46835337
(3-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine
CID 46835338

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine?
The IUPAC name of [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine (CID 71773394) is [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine.
What is the SMILES notation for [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine?
The canonical SMILES for [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine is NCC1=C(CC2=CC=CCC2)OC=CO1.
What is the InChIKey of [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine?
The InChIKey is LQZSMVUQIMCQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c13-9-12-11(14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,6-7H,3,5,8-9,13H2.
What are the key properties of [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine?
[3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine has a molecular weight of 205.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanamine is sourced from PubChem (CID 71773394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).