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

C₁₂H₁₅NO₂ — CID 57479931

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

1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine (PubChem CID 57479931) has the molecular formula C₁₂H₁₅NO₂ and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
• PubChem CID: 57479931
• Molecular Formula: C₁₂H₁₅NO₂
• Molecular Weight: 205.26 g/mol
• Exact Mass: 205.11
• IUPAC Name: 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
• SMILES: CNC(C1=CC=CCC1)C1=COC=CO1
• InChI: InChI=1S/C12H15NO2/c1-13-12(10-5-3-2-4-6-10)11-9-14-7-8-15-11/h2-3,5,7-9,12-13H,4,6H2,1H3
• InChIKey: HMCDTTBFXXBPTR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.26
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine?

The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine (CID 57479931) is 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine.

What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine?

The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine is CNC(C1=CC=CCC1)C1=COC=CO1.

What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine?

The InChIKey is HMCDTTBFXXBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-12(10-5-3-2-4-6-10)11-9-14-7-8-15-11/h2-3,5,7-9,12-13H,4,6H2,1H3.

What are the key properties of 1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine?

1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine has a molecular weight of 205.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylmethanamine is sourced from PubChem (CID 57479931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57479931 — identifiers, structure, computed properties (public domain)

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