N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid

C21H26ClNO6 — CID 2934232

IUPACN-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid
SMILESCc1cc(Cl)cc(C)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO2.C2H2O4/c1-15-12-18(20)13-16(2)19(15)23-11-10-22-9-8-21-14-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,12-13,21H,8-11,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVRUWPCIPHVJUKY-UHFFFAOYSA-N
MW423.89 g/mol
LogP3.30
Rot. Bonds9

About N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid

N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid (PubChem CID 2934232) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid
PubChem CID2934232
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC NameN-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid
SMILESCc1cc(Cl)cc(C)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO2.C2H2O4/c1-15-12-18(20)13-16(2)19(15)23-11-10-22-9-8-21-14-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,12-13,21H,8-11,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVRUWPCIPHVJUKY-UHFFFAOYSA-N
XLogP3.30
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.30
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-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid (CID 2934232) is N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid is Cc1cc(Cl)cc(C)c1OCCOCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid?
The InChIKey is VRUWPCIPHVJUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2.C2H2O4/c1-15-12-18(20)13-16(2)19(15)23-11-10-22-9-8-21-14-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-7,12-13,21H,8-11,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid?
N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid has a molecular weight of 423.89 g/mol, XLogP of 3.30, 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-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine;oxalic acid is sourced from PubChem (CID 2934232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).