4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid

C18H26BrNO6 — CID 2935812

IUPAC4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCc1cc(C)c(OCCN2CC(C)OC(C)C2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24BrNO2.C2H2O4/c1-11-7-12(2)16(15(17)8-11)19-6-5-18-9-13(3)20-14(4)10-18;3-1(4)2(5)6/h7-8,13-14H,5-6,9-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyGGPQKRXUCVNBQJ-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.71
Rot. Bonds4

About 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid

4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid (PubChem CID 2935812) has the molecular formula C18H26BrNO6 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
PubChem CID2935812
Molecular FormulaC18H26BrNO6
Molecular Weight432.31 g/mol
Exact Mass431.09
IUPAC Name4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
SMILESCc1cc(C)c(OCCN2CC(C)OC(C)C2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24BrNO2.C2H2O4/c1-11-7-12(2)16(15(17)8-11)19-6-5-18-9-13(3)20-14(4)10-18;3-1(4)2(5)6/h7-8,13-14H,5-6,9-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyGGPQKRXUCVNBQJ-UHFFFAOYSA-N
XLogP2.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid?
The IUPAC name of 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid (CID 2935812) is 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid.
What is the SMILES notation for 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid?
The canonical SMILES for 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid is Cc1cc(C)c(OCCN2CC(C)OC(C)C2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid?
The InChIKey is GGPQKRXUCVNBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2.C2H2O4/c1-11-7-12(2)16(15(17)8-11)19-6-5-18-9-13(3)20-14(4)10-18;3-1(4)2(5)6/h7-8,13-14H,5-6,9-10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid?
4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid has a molecular weight of 432.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid is sourced from PubChem (CID 2935812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).