butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride

C15H24ClNO3 — CID 22398

IUPACbutyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride
SMILESCCCC[NH2+]CC1COc2cccc(OCC)c2O1.[Cl-]
InChIInChI=1S/C15H23NO3.ClH/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12;/h6-8,12,16H,3-5,9-11H2,1-2H3;1H
InChIKeyJAIBEXLQBQFZOW-UHFFFAOYSA-N
MW301.81 g/mol
LogP-1.41
Rot. Bonds7

About butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride

butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride (PubChem CID 22398) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride.

Molecular Properties

Compound Namebutyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride
PubChem CID22398
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Namebutyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride
SMILESCCCC[NH2+]CC1COc2cccc(OCC)c2O1.[Cl-]
InChIInChI=1S/C15H23NO3.ClH/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12;/h6-8,12,16H,3-5,9-11H2,1-2H3;1H
InChIKeyJAIBEXLQBQFZOW-UHFFFAOYSA-N
XLogP-1.41
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Viloxazine
CID 5666
Viloxazine Hydrochloride
CID 71424
WB 4101
CID 5685
Triethylgallamine
CID 3450
Osemozotan
CID 198747
1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-, hydrochloride (1:1)
CID 11957505
2-Aminomethyl-1,4-benzodioxane
CID 15053
Ethomoxane
CID 19127
Gallamine
CID 67425
Bis-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amine
CID 3100798
Quiloflex
CID 16828
MN-305
CID 198746

Frequently Asked Questions

What is the IUPAC name of butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride?
The IUPAC name of butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride (CID 22398) is butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride.
What is the SMILES notation for butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride?
The canonical SMILES for butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride is CCCC[NH2+]CC1COc2cccc(OCC)c2O1.[Cl-].
What is the InChIKey of butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride?
The InChIKey is JAIBEXLQBQFZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12;/h6-8,12,16H,3-5,9-11H2,1-2H3;1H.
What are the key properties of butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride?
butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride has a molecular weight of 301.81 g/mol, XLogP of -1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium chloride is sourced from PubChem (CID 22398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).