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

C17H24ClNO6 — CID 2936109

IUPAC2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCOCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNO2.C2H2O4/c1-4-5-13-12-14(16)6-7-15(13)19-11-10-18-9-8-17(2)3;3-1(4)2(5)6/h4,6-7,12H,1,5,8-11H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyWDBKJAJZKYCNML-UHFFFAOYSA-N
MW373.83 g/mol
LogP2.18
Rot. Bonds9

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

2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (PubChem CID 2936109) has the molecular formula C17H24ClNO6 and a molecular weight of 373.83 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
PubChem CID2936109
Molecular FormulaC17H24ClNO6
Molecular Weight373.83 g/mol
Exact Mass373.13
IUPAC Name2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCOCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNO2.C2H2O4/c1-4-5-13-12-14(16)6-7-15(13)19-11-10-18-9-8-17(2)3;3-1(4)2(5)6/h4,6-7,12H,1,5,8-11H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyWDBKJAJZKYCNML-UHFFFAOYSA-N
XLogP2.18
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (CID 2936109) is 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is C=CCc1cc(Cl)ccc1OCCOCCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is WDBKJAJZKYCNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.C2H2O4/c1-4-5-13-12-14(16)6-7-15(13)19-11-10-18-9-8-17(2)3;3-1(4)2(5)6/h4,6-7,12H,1,5,8-11H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 373.83 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2936109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).