2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid

C13H17BrClNO6 — CID 2924434

IUPAC2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C11H15BrClNO2.C2H2O4/c12-10-8-9(13)2-3-11(10)16-7-1-4-14-5-6-15;3-1(4)2(5)6/h2-3,8,14-15H,1,4-7H2;(H,3,4)(H,5,6)
InChIKeyPJZDWLGWURYKOM-UHFFFAOYSA-N
MW398.64 g/mol
LogP1.61
Rot. Bonds7

About 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid

2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid (PubChem CID 2924434) has the molecular formula C13H17BrClNO6 and a molecular weight of 398.64 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid
PubChem CID2924434
Molecular FormulaC13H17BrClNO6
Molecular Weight398.64 g/mol
Exact Mass396.99
IUPAC Name2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid
SMILESO=C(O)C(=O)O.OCCNCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C11H15BrClNO2.C2H2O4/c12-10-8-9(13)2-3-11(10)16-7-1-4-14-5-6-15;3-1(4)2(5)6/h2-3,8,14-15H,1,4-7H2;(H,3,4)(H,5,6)
InChIKeyPJZDWLGWURYKOM-UHFFFAOYSA-N
XLogP1.61
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-(2-bromo-4-chlorophenoxy)-N-(3-methoxypropyl)-1-propanamine
CID 2581608
[3-(2-Bromo-4-chlorophenoxy)propyl]isopropylamine oxalate
CID 2922589
[3-(4-Bromo-2-chlorophenoxy)propyl](2-methoxyethyl)amine oxalate
CID 2922897
N-{2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923127
[4-(4-Bromo-2-chlorophenoxy)butyl](3-methoxypropyl)amine oxalate
CID 2923184
1-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923968
2-{[4-(3-Bromophenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2924112
N-[3-(2-bromo-4-chlorophenoxy)propyl]-2-propen-1-amine oxalate
CID 2924165
1-[3-(2-Bromo-4-chlorophenoxy)propyl]-3-methylpiperidine oxalate
CID 2935294
N-benzyl-3-(2-bromo-4-chlorophenoxy)-1-propanamine oxalate
CID 2935528
[3-(2-Bromo-4-chlorophenoxy)propyl]dimethylamine oxalate
CID 2935903
1-{2-[2-(2-Bromo-4-chlorophenoxy)ethoxy]ethyl}-3-methylpiperidine oxalate
CID 2935988

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid?
The IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid (CID 2924434) is 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid.
What is the SMILES notation for 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid?
The canonical SMILES for 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid is O=C(O)C(=O)O.OCCNCCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid?
The InChIKey is PJZDWLGWURYKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2.C2H2O4/c12-10-8-9(13)2-3-11(10)16-7-1-4-14-5-6-15;3-1(4)2(5)6/h2-3,8,14-15H,1,4-7H2;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid?
2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid has a molecular weight of 398.64 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-chlorophenoxy)propylamino]ethanol;oxalic acid is sourced from PubChem (CID 2924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).