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

C12H18BrClNO2+ — CID 2580783

IUPAC2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO2/c1-16-7-2-5-15-6-8-17-12-4-3-10(13)9-11(12)14/h3-4,9,15H,2,5-8H2,1H3/p+1
InChIKeyFZDYIKMWSSNFQA-UHFFFAOYSA-O
MW323.64 g/mol
LogP2.08
Rot. Bonds8

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

2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium (PubChem CID 2580783) has the molecular formula C12H18BrClNO2+ and a molecular weight of 323.64 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
PubChem CID2580783
Molecular FormulaC12H18BrClNO2+
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]CCOc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO2/c1-16-7-2-5-15-6-8-17-12-4-3-10(13)9-11(12)14/h3-4,9,15H,2,5-8H2,1H3/p+1
InChIKeyFZDYIKMWSSNFQA-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'}

Analyze 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
2-(2-bromo-4-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2300001
benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium
CID 2183005
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
CID 2299633
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
CID 2297262
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
5-(4-bromo-2-chlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255968

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium (CID 2580783) is 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium is COCCC[NH2+]CCOc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
The InChIKey is FZDYIKMWSSNFQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17BrClNO2/c1-16-7-2-5-15-6-8-17-12-4-3-10(13)9-11(12)14/h3-4,9,15H,2,5-8H2,1H3/p+1.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium?
2-(4-bromo-2-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-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium is sourced from PubChem (CID 2580783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).