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

C15H20ClNO5 — CID 2936055

IUPAC2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNO.C2H2O4/c1-4-5-11-10-12(14)6-7-13(11)16-9-8-15(2)3;3-1(4)2(5)6/h4,6-7,10H,1,5,8-9H2,2-3H3;(H,3,4)(H,5,6)
InChIKeySUSAMACVZFLLFO-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.16
Rot. Bonds6

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

2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2936055) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2936055
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNO.C2H2O4/c1-4-5-11-10-12(14)6-7-13(11)16-9-8-15(2)3;3-1(4)2(5)6/h4,6-7,10H,1,5,8-9H2,2-3H3;(H,3,4)(H,5,6)
InChIKeySUSAMACVZFLLFO-UHFFFAOYSA-N
XLogP2.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2936055) is 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid is C=CCc1cc(Cl)ccc1OCCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is SUSAMACVZFLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.C2H2O4/c1-4-5-11-10-12(14)6-7-13(11)16-9-8-15(2)3;3-1(4)2(5)6/h4,6-7,10H,1,5,8-9H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 329.78 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-prop-2-enylphenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2936055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).