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

C11H14ClNO2 — CID 46835337

IUPAC(3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride
SMILESCl.NCC1=C(C2=CC=CCC2)OC=CO1
InChIInChI=1S/C11H13NO2.ClH/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9;/h1-2,4,6-7H,3,5,8,12H2;1H
InChIKeyOFWZOUNIPYWKJO-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.37
Rot. Bonds2

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

(3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride (PubChem CID 46835337) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride
PubChem CID46835337
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride
SMILESCl.NCC1=C(C2=CC=CCC2)OC=CO1
InChIInChI=1S/C11H13NO2.ClH/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9;/h1-2,4,6-7H,3,5,8,12H2;1H
InChIKeyOFWZOUNIPYWKJO-UHFFFAOYSA-N
XLogP2.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.37
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-1,4-dioxin-2-yl)methanamine;hydrochloride?
The IUPAC name of (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride (CID 46835337) is (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride.
What is the SMILES notation for (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride?
The canonical SMILES for (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride is Cl.NCC1=C(C2=CC=CCC2)OC=CO1.
What is the InChIKey of (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride?
The InChIKey is OFWZOUNIPYWKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9;/h1-2,4,6-7H,3,5,8,12H2;1H.
What are the key properties of (3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride?
(3-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 2.37, 2 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-1,4-dioxin-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 46835337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).