2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid

C14H20BrNO7 — CID 2869727

IUPAC2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCOCCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3.C2H2O4/c13-11-1-3-12(4-2-11)17-10-9-16-8-6-14-5-7-15;3-1(4)2(5)6/h1-4,14-15H,5-10H2;(H,3,4)(H,5,6)
InChIKeyQVTADWGDSKSGSI-UHFFFAOYSA-N
MW394.22 g/mol
LogP0.58
Rot. Bonds9

About 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid

2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid (PubChem CID 2869727) has the molecular formula C14H20BrNO7 and a molecular weight of 394.22 g/mol. Its IUPAC name is 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid
PubChem CID2869727
Molecular FormulaC14H20BrNO7
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC Name2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCOCCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3.C2H2O4/c13-11-1-3-12(4-2-11)17-10-9-16-8-6-14-5-7-15;3-1(4)2(5)6/h1-4,14-15H,5-10H2;(H,3,4)(H,5,6)
InChIKeyQVTADWGDSKSGSI-UHFFFAOYSA-N
XLogP0.58
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-fluorophenoxy)ethoxy]ethylamino]ethanol
CID 2280472
N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869912
2-[2-(4-bromophenoxy)ethylamino]acetic acid
CID 43466024
N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869793
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
3-(4-bromophenoxy)-N-(2-hydroxyethyl)propanamide
CID 43427786
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
N-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2923315
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2935639
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711
N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
The IUPAC name of 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid (CID 2869727) is 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCNCCOCCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
The InChIKey is QVTADWGDSKSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3.C2H2O4/c13-11-1-3-12(4-2-11)17-10-9-16-8-6-14-5-7-15;3-1(4)2(5)6/h1-4,14-15H,5-10H2;(H,3,4)(H,5,6).
What are the key properties of 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid?
2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid has a molecular weight of 394.22 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromophenoxy)ethoxy]ethylamino]ethanol;oxalic acid is sourced from PubChem (CID 2869727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).