N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid

C19H21Cl2NO6 — CID 2934526

IUPACN-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid
SMILESClc1cccc(Cl)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H19Cl2NO2.C2H2O4/c18-15-7-4-8-16(19)17(15)22-12-11-21-10-9-20-13-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-8,20H,9-13H2;(H,3,4)(H,5,6)
InChIKeyMVINPAUTMDZABP-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.33
Rot. Bonds9

About N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid

N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid (PubChem CID 2934526) has the molecular formula C19H21Cl2NO6 and a molecular weight of 430.28 g/mol. Its IUPAC name is N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid
PubChem CID2934526
Molecular FormulaC19H21Cl2NO6
Molecular Weight430.28 g/mol
Exact Mass429.07
IUPAC NameN-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid
SMILESClc1cccc(Cl)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H19Cl2NO2.C2H2O4/c18-15-7-4-8-16(19)17(15)22-12-11-21-10-9-20-13-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-8,20H,9-13H2;(H,3,4)(H,5,6)
InChIKeyMVINPAUTMDZABP-UHFFFAOYSA-N
XLogP3.33
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.33
H-Bond Donors ≤ 53
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 N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid (CID 2934526) is N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid is Clc1cccc(Cl)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid?
The InChIKey is MVINPAUTMDZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO2.C2H2O4/c18-15-7-4-8-16(19)17(15)22-12-11-21-10-9-20-13-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-8,20H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid?
N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid has a molecular weight of 430.28 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine;oxalic acid is sourced from PubChem (CID 2934526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).