benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride

C12H19Cl2NO — CID 158380494

IUPACbenzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride
SMILESCOCC[NH+](CCCl)Cc1ccccc1.[Cl-]
InChIInChI=1S/C12H18ClNO.ClH/c1-15-10-9-14(8-7-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H
InChIKeyUPCVGDJAWUUFJF-UHFFFAOYSA-N
MW264.20 g/mol
LogP-2.04
Rot. Bonds7

About benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride

benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride (PubChem CID 158380494) has the molecular formula C12H19Cl2NO and a molecular weight of 264.20 g/mol. Its IUPAC name is benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride
PubChem CID158380494
Molecular FormulaC12H19Cl2NO
Molecular Weight264.20 g/mol
Exact Mass263.08
IUPAC Namebenzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride
SMILESCOCC[NH+](CCCl)Cc1ccccc1.[Cl-]
InChIInChI=1S/C12H18ClNO.ClH/c1-15-10-9-14(8-7-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H
InChIKeyUPCVGDJAWUUFJF-UHFFFAOYSA-N
XLogP-2.04
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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benzyl-di(nonyl)azanium chloride
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2-methoxyethylbenzene
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benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride
CID 6141
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
ethylbenzene;methoxyethane
CID 90842646
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
7-methoxyheptylbenzene
CID 54276867
(3S,4R)-3-(2-chloroethyl)-1-(2-methoxyethyl)-4-phenylazetidin-2-one
CID 46856404
chloromethylbenzene;ruthenium
CID 161305198

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride?
The IUPAC name of benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride (CID 158380494) is benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride.
What is the SMILES notation for benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride?
The canonical SMILES for benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride is COCC[NH+](CCCl)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride?
The InChIKey is UPCVGDJAWUUFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO.ClH/c1-15-10-9-14(8-7-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H.
What are the key properties of benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride?
benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride has a molecular weight of 264.20 g/mol, XLogP of -2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride is sourced from PubChem (CID 158380494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).