(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride

C13H19Cl2NO2 — CID 18528283

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
SMILESCC[NH+](CC)Cc1cc(Cl)cc2c1OCOC2.[Cl-]
InChIInChI=1S/C13H18ClNO2.ClH/c1-3-15(4-2)7-10-5-12(14)6-11-8-16-9-17-13(10)11;/h5-6H,3-4,7-9H2,1-2H3;1H
InChIKeyRCBCKXCGCNWNQA-UHFFFAOYSA-N
MW292.21 g/mol
LogP-1.36
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride (PubChem CID 18528283) has the molecular formula C13H19Cl2NO2 and a molecular weight of 292.21 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
PubChem CID18528283
Molecular FormulaC13H19Cl2NO2
Molecular Weight292.21 g/mol
Exact Mass291.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
SMILESCC[NH+](CC)Cc1cc(Cl)cc2c1OCOC2.[Cl-]
InChIInChI=1S/C13H18ClNO2.ClH/c1-3-15(4-2)7-10-5-12(14)6-11-8-16-9-17-13(10)11;/h5-6H,3-4,7-9H2,1-2H3;1H
InChIKeyRCBCKXCGCNWNQA-UHFFFAOYSA-N
XLogP-1.36
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
CID 2804478
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686621

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride (CID 18528283) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride is CC[NH+](CC)Cc1cc(Cl)cc2c1OCOC2.[Cl-].
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride?
The InChIKey is RCBCKXCGCNWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2.ClH/c1-3-15(4-2)7-10-5-12(14)6-11-8-16-9-17-13(10)11;/h5-6H,3-4,7-9H2,1-2H3;1H.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride has a molecular weight of 292.21 g/mol, XLogP of -1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride is sourced from PubChem (CID 18528283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).