1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine

C17H22N2O2 — CID 68746131

IUPAC1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine
SMILESC1=CCCC(C(NCC2=CCCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C17H22N2O2/c1-2-6-15(7-3-1)17(16-13-20-9-10-21-16)19-12-14-5-4-8-18-11-14/h1-2,5-6,9-10,13,17-19H,3-4,7-8,11-12H2
InChIKeyVLOWUYLCJYNWCX-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.50
Rot. Bonds5

About 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine

1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine (PubChem CID 68746131) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine
PubChem CID68746131
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine
SMILESC1=CCCC(C(NCC2=CCCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C17H22N2O2/c1-2-6-15(7-3-1)17(16-13-20-9-10-21-16)19-12-14-5-4-8-18-11-14/h1-2,5-6,9-10,13,17-19H,3-4,7-8,11-12H2
InChIKeyVLOWUYLCJYNWCX-UHFFFAOYSA-N
XLogP2.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine (CID 68746131) is 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine is C1=CCCC(C(NCC2=CCCNC2)C2=COC=CO2)=C1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine?
The InChIKey is VLOWUYLCJYNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-6-15(7-3-1)17(16-13-20-9-10-21-16)19-12-14-5-4-8-18-11-14/h1-2,5-6,9-10,13,17-19H,3-4,7-8,11-12H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine?
1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine has a molecular weight of 286.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine is sourced from PubChem (CID 68746131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).