N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid

C16H22ClNO6 — CID 2922228

IUPACN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCNCCOC.O=C(O)C(=O)O
InChIInChI=1S/C14H20ClNO2.C2H2O4/c1-3-4-12-11-13(15)5-6-14(12)18-10-8-16-7-9-17-2;3-1(4)2(5)6/h3,5-6,11,16H,1,4,7-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyPWVZMEPXAIQNNQ-UHFFFAOYSA-N
MW359.81 g/mol
LogP1.84
Rot. Bonds9

About N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid

N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid (PubChem CID 2922228) has the molecular formula C16H22ClNO6 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid.

Molecular Properties

Compound NameN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
PubChem CID2922228
Molecular FormulaC16H22ClNO6
Molecular Weight359.81 g/mol
Exact Mass359.11
IUPAC NameN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCNCCOC.O=C(O)C(=O)O
InChIInChI=1S/C14H20ClNO2.C2H2O4/c1-3-4-12-11-13(15)5-6-14(12)18-10-8-16-7-9-17-2;3-1(4)2(5)6/h3,5-6,11,16H,1,4,7-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyPWVZMEPXAIQNNQ-UHFFFAOYSA-N
XLogP1.84
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
The IUPAC name of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid (CID 2922228) is N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid.
What is the SMILES notation for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
The canonical SMILES for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid is C=CCc1cc(Cl)ccc1OCCNCCOC.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
The InChIKey is PWVZMEPXAIQNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.C2H2O4/c1-3-4-12-11-13(15)5-6-14(12)18-10-8-16-7-9-17-2;3-1(4)2(5)6/h3,5-6,11,16H,1,4,7-10H2,2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid?
N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid has a molecular weight of 359.81 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid is sourced from PubChem (CID 2922228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).