2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium

C12H18BrClNO2+ — CID 2184806

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCOCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-15(2)5-6-16-7-8-17-12-4-3-10(14)9-11(12)13/h3-4,9H,5-8H2,1-2H3/p+1
InChIKeyYFJPAZGBYRDQGQ-UHFFFAOYSA-O
MW323.64 g/mol
LogP1.64
Rot. Bonds7

About 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium

2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium (PubChem CID 2184806) has the molecular formula C12H18BrClNO2+ and a molecular weight of 323.64 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
PubChem CID2184806
Molecular FormulaC12H18BrClNO2+
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
SMILESC[NH+](C)CCOCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-15(2)5-6-16-7-8-17-12-4-3-10(14)9-11(12)13/h3-4,9H,5-8H2,1-2H3/p+1
InChIKeyYFJPAZGBYRDQGQ-UHFFFAOYSA-O
XLogP1.64
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2184823
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
N-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]acetamide
CID 17430448
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
CID 2936079
1-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459974
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
CID 7413567
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
2-bromo-4-chloro-1-methoxybenzene
CID 140982994

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium (CID 2184806) is 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium is C[NH+](C)CCOCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium?
The InChIKey is YFJPAZGBYRDQGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17BrClNO2/c1-15(2)5-6-16-7-8-17-12-4-3-10(14)9-11(12)13/h3-4,9H,5-8H2,1-2H3/p+1.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium?
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium has a molecular weight of 323.64 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium is sourced from PubChem (CID 2184806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).