3-methoxypropyl 3-(4-aminophenoxy)propanoate

C13H19NO4 — CID 61310802

IUPAC3-methoxypropyl 3-(4-aminophenoxy)propanoate
SMILESCOCCCOC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H19NO4/c1-16-8-2-9-18-13(15)7-10-17-12-5-3-11(14)4-6-12/h3-6H,2,7-10,14H2,1H3
InChIKeyCHWYGOBWZZHJEP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.62
Rot. Bonds8

About 3-methoxypropyl 3-(4-aminophenoxy)propanoate

3-methoxypropyl 3-(4-aminophenoxy)propanoate (PubChem CID 61310802) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methoxypropyl 3-(4-aminophenoxy)propanoate.

Molecular Properties

Compound Name3-methoxypropyl 3-(4-aminophenoxy)propanoate
PubChem CID61310802
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-methoxypropyl 3-(4-aminophenoxy)propanoate
SMILESCOCCCOC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H19NO4/c1-16-8-2-9-18-13(15)7-10-17-12-5-3-11(14)4-6-12/h3-6H,2,7-10,14H2,1H3
InChIKeyCHWYGOBWZZHJEP-UHFFFAOYSA-N
XLogP1.62
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-methoxypropyl(methyl)amino]propoxy]aniline
CID 55141452
3-(4-aminophenoxy)-N-(2-methoxyethyl)-N-methylpropanamide
CID 61127921
2-methylpentyl 3-(4-aminophenoxy)propanoate
CID 55055916
methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate
CID 79619794
3-(2-methoxyethoxy)propyl 3-(4-aminophenyl)propanoate
CID 103403075
4-[3-[2-methoxyethyl(methyl)amino]propoxy]aniline
CID 61427012
4-[5-(2-methoxyethoxy)pentoxy]aniline
CID 3026839
4-(4-aminophenoxy)butanoic acid
CID 14451763
2-cyclobutylethyl 3-(4-aminophenoxy)propanoate
CID 106203637
cyclopentylmethyl 3-(4-aminophenoxy)propanoate
CID 61343403
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-(4-aminophenoxy)propanoate?
The IUPAC name of 3-methoxypropyl 3-(4-aminophenoxy)propanoate (CID 61310802) is 3-methoxypropyl 3-(4-aminophenoxy)propanoate.
What is the SMILES notation for 3-methoxypropyl 3-(4-aminophenoxy)propanoate?
The canonical SMILES for 3-methoxypropyl 3-(4-aminophenoxy)propanoate is COCCCOC(=O)CCOc1ccc(N)cc1.
What is the InChIKey of 3-methoxypropyl 3-(4-aminophenoxy)propanoate?
The InChIKey is CHWYGOBWZZHJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-16-8-2-9-18-13(15)7-10-17-12-5-3-11(14)4-6-12/h3-6H,2,7-10,14H2,1H3.
What are the key properties of 3-methoxypropyl 3-(4-aminophenoxy)propanoate?
3-methoxypropyl 3-(4-aminophenoxy)propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-(4-aminophenoxy)propanoate is sourced from PubChem (CID 61310802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).