2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium

C12H18BrClNO2+ — CID 2300001

IUPAC2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-16-7-2-5-15-6-8-17-12-4-3-10(14)9-11(12)13/h3-4,9,15H,2,5-8H2,1H3/p+1
InChIKeyGNVTUONNJWNCCG-UHFFFAOYSA-O
MW323.64 g/mol
LogP2.08
Rot. Bonds8

About 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium

2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium (PubChem CID 2300001) has the molecular formula C12H18BrClNO2+ and a molecular weight of 323.64 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
PubChem CID2300001
Molecular FormulaC12H18BrClNO2+
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOc1ccc(Cl)cc1Br
InChIInChI=1S/C12H17BrClNO2/c1-16-7-2-5-15-6-8-17-12-4-3-10(14)9-11(12)13/h3-4,9,15H,2,5-8H2,1H3/p+1
InChIKeyGNVTUONNJWNCCG-UHFFFAOYSA-O
XLogP2.08
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 52.08
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-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2580783
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478
2-(2-bromo-4-chlorophenoxy)ethyl-prop-2-enylazanium
CID 2580880
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
2-(2-bromo-4-methylphenoxy)ethyl-butylazanium
CID 2299617
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
2-[2-(4-chlorophenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2280876
butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium (CID 2300001) is 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium is COCCC[NH2+]CCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
The InChIKey is GNVTUONNJWNCCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17BrClNO2/c1-16-7-2-5-15-6-8-17-12-4-3-10(14)9-11(12)13/h3-4,9,15H,2,5-8H2,1H3/p+1.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium has a molecular weight of 323.64 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 2300001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).