2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid

C15H22ClNO6 — CID 2934202

IUPAC2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCc1ccc(OCCOCCN(C)C)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H20ClNO2.C2H2O4/c1-11-4-5-13(12(14)10-11)17-9-8-16-7-6-15(2)3;3-1(4)2(5)6/h4-5,10H,6-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNEEOLTLKERUGGM-UHFFFAOYSA-N
MW347.80 g/mol
LogP1.76
Rot. Bonds7

About 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid

2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (PubChem CID 2934202) has the molecular formula C15H22ClNO6 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
PubChem CID2934202
Molecular FormulaC15H22ClNO6
Molecular Weight347.80 g/mol
Exact Mass347.11
IUPAC Name2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCc1ccc(OCCOCCN(C)C)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H20ClNO2.C2H2O4/c1-11-4-5-13(12(14)10-11)17-9-8-16-7-6-15(2)3;3-1(4)2(5)6/h4-5,10H,6-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNEEOLTLKERUGGM-UHFFFAOYSA-N
XLogP1.76
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.76
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-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (CID 2934202) is 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is Cc1ccc(OCCOCCN(C)C)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is NEEOLTLKERUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2.C2H2O4/c1-11-4-5-13(12(14)10-11)17-9-8-16-7-6-15(2)3;3-1(4)2(5)6/h4-5,10H,6-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 347.80 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2934202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).