3-(4-bromo-2-chlorophenoxy)propyl-butylazanium

C13H20BrClNO+ — CID 2297484

IUPAC3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
SMILESCCCC[NH2+]CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3/p+1
InChIKeyDFVNFSLEYVFWTE-UHFFFAOYSA-O
MW321.67 g/mol
LogP3.23
Rot. Bonds8

About 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium

3-(4-bromo-2-chlorophenoxy)propyl-butylazanium (PubChem CID 2297484) has the molecular formula C13H20BrClNO+ and a molecular weight of 321.67 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
PubChem CID2297484
Molecular FormulaC13H20BrClNO+
Molecular Weight321.67 g/mol
Exact Mass320.04
IUPAC Name3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
SMILESCCCC[NH2+]CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3/p+1
InChIKeyDFVNFSLEYVFWTE-UHFFFAOYSA-O
XLogP3.23
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium
CID 2183005
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
CID 2299633
2-(2-bromo-4-methylphenoxy)ethyl-butylazanium
CID 2299617
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
4-bromo-1,2-dibutoxybenzene
CID 10870333
butyl-[4-(2,5-dichlorophenoxy)butyl]azanium
CID 2261994
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium?
The IUPAC name of 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium (CID 2297484) is 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium.
What is the SMILES notation for 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium?
The canonical SMILES for 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium is CCCC[NH2+]CCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium?
The InChIKey is DFVNFSLEYVFWTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19BrClNO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3/p+1.
What are the key properties of 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium?
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium has a molecular weight of 321.67 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenoxy)propyl-butylazanium is sourced from PubChem (CID 2297484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).