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

C13H17NO2 — CID 69136576

IUPAC3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
SMILESNCCC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H17NO2/c14-7-6-12(11-4-2-1-3-5-11)13-10-15-8-9-16-13/h1-2,4,8-10,12H,3,5-7,14H2
InChIKeyMNAAYXMYFZEBIG-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.59
Rot. Bonds4

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

3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine (PubChem CID 69136576) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
PubChem CID69136576
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
SMILESNCCC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H17NO2/c14-7-6-12(11-4-2-1-3-5-11)13-10-15-8-9-16-13/h1-2,4,8-10,12H,3,5-7,14H2
InChIKeyMNAAYXMYFZEBIG-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine (CID 69136576) is 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine is NCCC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine?
The InChIKey is MNAAYXMYFZEBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-7-6-12(11-4-2-1-3-5-11)13-10-15-8-9-16-13/h1-2,4,8-10,12H,3,5-7,14H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine?
3-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.59, 4 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-yl-3-(1,4-dioxin-2-yl)propan-1-amine is sourced from PubChem (CID 69136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).