2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid

C16H24BrNO6 — CID 2934381

IUPAC2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCc1cc(C)c(OCCOCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO2.C2H2O4/c1-11-9-12(2)14(13(15)10-11)18-8-7-17-6-5-16(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyBRNVBLBQFZCNJR-UHFFFAOYSA-N
MW406.27 g/mol
LogP2.18
Rot. Bonds7

About 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid

2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (PubChem CID 2934381) has the molecular formula C16H24BrNO6 and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
PubChem CID2934381
Molecular FormulaC16H24BrNO6
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Name2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCc1cc(C)c(OCCOCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H22BrNO2.C2H2O4/c1-11-9-12(2)14(13(15)10-11)18-8-7-17-6-5-16(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyBRNVBLBQFZCNJR-UHFFFAOYSA-N
XLogP2.18
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (CID 2934381) is 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is Cc1cc(C)c(OCCOCCN(C)C)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is BRNVBLBQFZCNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2.C2H2O4/c1-11-9-12(2)14(13(15)10-11)18-8-7-17-6-5-16(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 406.27 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2934381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).