2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride

C12H18ClNO3 — CID 17955

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOc1cccc2c1OCCO2.[Cl-]
InChIInChI=1S/C12H17NO3.ClH/c1-13(2)6-7-14-10-4-3-5-11-12(10)16-9-8-15-11;/h3-5H,6-9H2,1-2H3;1H
InChIKeyAUJCEAYZLRBQJV-UHFFFAOYSA-N
MW259.73 g/mol
LogP-3.01
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride

2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride (PubChem CID 17955) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride
PubChem CID17955
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOc1cccc2c1OCCO2.[Cl-]
InChIInChI=1S/C12H17NO3.ClH/c1-13(2)6-7-14-10-4-3-5-11-12(10)16-9-8-15-11;/h3-5H,6-9H2,1-2H3;1H
InChIKeyAUJCEAYZLRBQJV-UHFFFAOYSA-N
XLogP-3.01
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gallamine Triethiodide
CID 6172
Viloxazine
CID 5666
Viloxazine Hydrochloride
CID 71424
WB 4101
CID 5685
Triethylgallamine
CID 3450
1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-, hydrochloride (1:1)
CID 11957505
Ethomoxane
CID 19127
Gallamine
CID 67425
Quiloflex
CID 16828
(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amine
CID 16714
Butamoxan
CID 20504
N-Ethyl-2,3-dihydro-1,4-benzodioxin-2-methanamine
CID 30614

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride (CID 17955) is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride is C[NH+](C)CCOc1cccc2c1OCCO2.[Cl-].
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride?
The InChIKey is AUJCEAYZLRBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-13(2)6-7-14-10-4-3-5-11-12(10)16-9-8-15-11;/h3-5H,6-9H2,1-2H3;1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride?
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride has a molecular weight of 259.73 g/mol, XLogP of -3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium chloride is sourced from PubChem (CID 17955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).