4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium

C12H19BrNO2+ — CID 2250535

IUPAC4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCCCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2/c13-11-3-5-12(6-4-11)16-10-2-1-7-14-8-9-15/h3-6,14-15H,1-2,7-10H2/p+1
InChIKeyGIJWSCYBAWJQNG-UHFFFAOYSA-O
MW289.19 g/mol
LogP1.16
Rot. Bonds8

About 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium

4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium (PubChem CID 2250535) has the molecular formula C12H19BrNO2+ and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
PubChem CID2250535
Molecular FormulaC12H19BrNO2+
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC Name4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]CCCCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2/c13-11-3-5-12(6-4-11)16-10-2-1-7-14-8-9-15/h3-6,14-15H,1-2,7-10H2/p+1
InChIKeyGIJWSCYBAWJQNG-UHFFFAOYSA-O
XLogP1.16
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)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

6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695
2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium
CID 2249712
2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
CID 2299743
1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
CID 59330896
2-azaniumylethyl-[4-(4-ethoxyphenoxy)butyl]azanium
CID 2581897
butyl-[6-(4-methylphenoxy)hexyl]azanium
CID 2248796
butyl-[4-(4-fluorophenoxy)butyl]azanium
CID 2249066
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium
CID 2506295
2-(4-bromophenoxy)ethylboronic acid
CID 63701460
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
6-[4-(4-bromophenyl)phenoxy]hexan-2-one
CID 62033076

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium?
The IUPAC name of 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium (CID 2250535) is 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium?
The canonical SMILES for 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium is OCC[NH2+]CCCCOc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium?
The InChIKey is GIJWSCYBAWJQNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18BrNO2/c13-11-3-5-12(6-4-11)16-10-2-1-7-14-8-9-15/h3-6,14-15H,1-2,7-10H2/p+1.
What are the key properties of 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium?
4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium has a molecular weight of 289.19 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 2250535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).