(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride

C12H16ClNO2 — CID 68747640

IUPAC(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride
SMILESC[C@@H](N)C1=COC(C2=CC=CCC2)=CO1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-9(13)11-7-15-12(8-14-11)10-5-3-2-4-6-10;/h2-3,5,7-9H,4,6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyDJFNLHVNJULTKL-SBSPUUFOSA-N
MW241.72 g/mol
LogP2.76
Rot. Bonds2

About (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride

(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride (PubChem CID 68747640) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride
PubChem CID68747640
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride
SMILESC[C@@H](N)C1=COC(C2=CC=CCC2)=CO1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-9(13)11-7-15-12(8-14-11)10-5-3-2-4-6-10;/h2-3,5,7-9H,4,6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyDJFNLHVNJULTKL-SBSPUUFOSA-N
XLogP2.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride?
The IUPAC name of (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride (CID 68747640) is (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride is C[C@@H](N)C1=COC(C2=CC=CCC2)=CO1.Cl.
What is the InChIKey of (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride?
The InChIKey is DJFNLHVNJULTKL-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-9(13)11-7-15-12(8-14-11)10-5-3-2-4-6-10;/h2-3,5,7-9H,4,6,13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride?
(1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine;hydrochloride is sourced from PubChem (CID 68747640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).