2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium

C13H20BrClNO2+ — CID 2297262

IUPAC2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
SMILESCC(C)[NH2+]CCOCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO2/c1-10(2)16-5-6-17-7-8-18-13-4-3-11(14)9-12(13)15/h3-4,9-10,16H,5-8H2,1-2H3/p+1
InChIKeyIHOYZBDESGVVGU-UHFFFAOYSA-O
MW337.67 g/mol
LogP2.47
Rot. Bonds8

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

2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium (PubChem CID 2297262) has the molecular formula C13H20BrClNO2+ and a molecular weight of 337.67 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium.

Molecular Properties

Compound Name2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
PubChem CID2297262
Molecular FormulaC13H20BrClNO2+
Molecular Weight337.67 g/mol
Exact Mass336.04
IUPAC Name2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
SMILESCC(C)[NH2+]CCOCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO2/c1-10(2)16-5-6-17-7-8-18-13-4-3-11(14)9-12(13)15/h3-4,9-10,16H,5-8H2,1-2H3/p+1
InChIKeyIHOYZBDESGVVGU-UHFFFAOYSA-O
XLogP2.47
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 52.47
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-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium
CID 2181884
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2181886
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-[(2R)-butan-2-yl]azanium
CID 2184823
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
(2S)-1-(4-bromo-2-chlorophenoxy)propan-2-ol
CID 106933022
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
CID 2299633
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2580783
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
4-bromo-1-chloro-2-(2-propoxyethoxy)benzene
CID 106452990

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium?
The IUPAC name of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium (CID 2297262) is 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium.
What is the SMILES notation for 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium?
The canonical SMILES for 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium is CC(C)[NH2+]CCOCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium?
The InChIKey is IHOYZBDESGVVGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19BrClNO2/c1-10(2)16-5-6-17-7-8-18-13-4-3-11(14)9-12(13)15/h3-4,9-10,16H,5-8H2,1-2H3/p+1.
What are the key properties of 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium?
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium has a molecular weight of 337.67 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium is sourced from PubChem (CID 2297262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).