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

C11H13NO2 — CID 68945861

IUPACcyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine
SMILESNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C11H13NO2/c12-11(9-4-2-1-3-5-9)10-8-13-6-7-14-10/h1-2,4,6-8,11H,3,5,12H2
InChIKeyJYOWLAVRFDLKGY-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.95
Rot. Bonds2

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

cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine (PubChem CID 68945861) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine
PubChem CID68945861
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namecyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine
SMILESNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C11H13NO2/c12-11(9-4-2-1-3-5-9)10-8-13-6-7-14-10/h1-2,4,6-8,11H,3,5,12H2
InChIKeyJYOWLAVRFDLKGY-UHFFFAOYSA-N
XLogP1.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-Chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine
CID 57464652
2-[Cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 57479928
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide
CID 57479930
1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
CID 57479931
[(2-Chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid
CID 67378263
2-[2-Cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine
CID 90742576
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
5-Cyclohexa-1,3-dien-1-yl-2-methoxycyclohexa-2,4-dien-1-amine
CID 123779423
2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 174520412
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine
CID 174559915

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine?
The IUPAC name of cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine (CID 68945861) is cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine?
The canonical SMILES for cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine is NC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine?
The InChIKey is JYOWLAVRFDLKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c12-11(9-4-2-1-3-5-9)10-8-13-6-7-14-10/h1-2,4,6-8,11H,3,5,12H2.
What are the key properties of cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine?
cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine has a molecular weight of 191.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine is sourced from PubChem (CID 68945861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).