2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium

C12H19BrNO3+ — CID 2299743

IUPAC2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCOCCOc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO3/c13-11-2-1-3-12(10-11)17-9-8-16-7-5-14-4-6-15/h1-3,10,14-15H,4-9H2/p+1
InChIKeyKILDZVXTJGLPNV-UHFFFAOYSA-O
MW305.19 g/mol
LogP0.40
Rot. Bonds9

About 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium

2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium (PubChem CID 2299743) has the molecular formula C12H19BrNO3+ and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
PubChem CID2299743
Molecular FormulaC12H19BrNO3+
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCOCCOc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO3/c13-11-2-1-3-12(10-11)17-9-8-16-7-5-14-4-6-15/h1-3,10,14-15H,4-9H2/p+1
InChIKeyKILDZVXTJGLPNV-UHFFFAOYSA-O
XLogP0.40
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224
1-bromo-3-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]benzene
CID 2899232
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanol
CID 60627615
2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium
CID 2506295
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
2-[2-(3-bromophenoxy)ethoxy]-N-ethylethanamine
CID 62337630
4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
CID 2250535
2-[2-[3-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenoxy]ethoxy]ethanol
CID 102155693
4-(3-ethoxyphenoxy)butyl-(2-hydroxyethyl)azanium
CID 2582186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium?
The IUPAC name of 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium (CID 2299743) is 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium is OCC[NH2+]CCOCCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium?
The InChIKey is KILDZVXTJGLPNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18BrNO3/c13-11-2-1-3-12(10-11)17-9-8-16-7-5-14-4-6-15/h1-3,10,14-15H,4-9H2/p+1.
What are the key properties of 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium?
2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium has a molecular weight of 305.19 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 2299743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).