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

C15H22ClNO4 — CID 115954967

IUPACethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(Cl)cccc1CNCCOC
InChIInChI=1S/C15H22ClNO4/c1-4-20-15(18)11(2)21-14-12(6-5-7-13(14)16)10-17-8-9-19-3/h5-7,11,17H,4,8-10H2,1-3H3
InChIKeyNMYSVGAUWKUXMK-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.41
Rot. Bonds9

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

ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate (PubChem CID 115954967) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
PubChem CID115954967
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Nameethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(Cl)cccc1CNCCOC
InChIInChI=1S/C15H22ClNO4/c1-4-20-15(18)11(2)21-14-12(6-5-7-13(14)16)10-17-8-9-19-3/h5-7,11,17H,4,8-10H2,1-3H3
InChIKeyNMYSVGAUWKUXMK-UHFFFAOYSA-N
XLogP2.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.41
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

N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 115952848
2-[2-(aminomethyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 112607554
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
2-[2-ethoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propanoic acid
CID 63055961
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 115954939
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 112610531
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 115958326
methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954905
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylacetamide
CID 115954882
N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 112609432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate (CID 115954967) is ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1c(Cl)cccc1CNCCOC.
What is the InChIKey of ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
The InChIKey is NMYSVGAUWKUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-4-20-15(18)11(2)21-14-12(6-5-7-13(14)16)10-17-8-9-19-3/h5-7,11,17H,4,8-10H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate?
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate has a molecular weight of 315.80 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate is sourced from PubChem (CID 115954967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).