4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid

C17H23BrClNO7 — CID 2924016

IUPAC4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
SMILESCc1cc(Cl)c(OCCOCCN2CCOCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO3.C2H2O4/c1-12-10-13(16)15(14(17)11-12)21-9-8-20-7-4-18-2-5-19-6-3-18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyOALCAIGRUJVRBC-UHFFFAOYSA-N
MW468.73 g/mol
LogP2.29
Rot. Bonds7

About 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid

4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid (PubChem CID 2924016) has the molecular formula C17H23BrClNO7 and a molecular weight of 468.73 g/mol. Its IUPAC name is 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
PubChem CID2924016
Molecular FormulaC17H23BrClNO7
Molecular Weight468.73 g/mol
Exact Mass467.03
IUPAC Name4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
SMILESCc1cc(Cl)c(OCCOCCN2CCOCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO3.C2H2O4/c1-12-10-13(16)15(14(17)11-12)21-9-8-20-7-4-18-2-5-19-6-3-18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyOALCAIGRUJVRBC-UHFFFAOYSA-N
XLogP2.29
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

4-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
4-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]morpholine
CID 869403
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137
1-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]ethyl]piperazine
CID 2299248
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
5-bromo-3-chloro-2-(2-morpholin-4-ylethoxy)benzenesulfonamide
CID 82913513
4-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]morpholine
CID 2995112
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 16616242
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2184438

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid (CID 2924016) is 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid is Cc1cc(Cl)c(OCCOCCN2CCOCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid?
The InChIKey is OALCAIGRUJVRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO3.C2H2O4/c1-12-10-13(16)15(14(17)11-12)21-9-8-20-7-4-18-2-5-19-6-3-18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid?
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid has a molecular weight of 468.73 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 2924016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).