methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate

C14H20ClNO4 — CID 115954905

IUPACmethyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
SMILESCOCCNCc1cccc(Cl)c1OCCC(=O)OC
InChIInChI=1S/C14H20ClNO4/c1-18-9-7-16-10-11-4-3-5-12(15)14(11)20-8-6-13(17)19-2/h3-5,16H,6-10H2,1-2H3
InChIKeyKAYASUACUCGUDT-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.02
Rot. Bonds9

About methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate

methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate (PubChem CID 115954905) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
PubChem CID115954905
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
SMILESCOCCNCc1cccc(Cl)c1OCCC(=O)OC
InChIInChI=1S/C14H20ClNO4/c1-18-9-7-16-10-11-4-3-5-12(15)14(11)20-8-6-13(17)19-2/h3-5,16H,6-10H2,1-2H3
InChIKeyKAYASUACUCGUDT-UHFFFAOYSA-N
XLogP2.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylpropanamide
CID 115954979
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylacetamide
CID 115954882
methyl 3-[2-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 63949511
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 115954939
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 112610592
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
The IUPAC name of methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate (CID 115954905) is methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate is COCCNCc1cccc(Cl)c1OCCC(=O)OC.
What is the InChIKey of methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
The InChIKey is KAYASUACUCGUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-18-9-7-16-10-11-4-3-5-12(15)14(11)20-8-6-13(17)19-2/h3-5,16H,6-10H2,1-2H3.
What are the key properties of methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate has a molecular weight of 301.77 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate is sourced from PubChem (CID 115954905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).