2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate

C15H23NO4 — CID 106448500

IUPAC2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
SMILESCC(C)COCCOC(=O)CCOc1cccc(N)c1
InChIInChI=1S/C15H23NO4/c1-12(2)11-18-8-9-20-15(17)6-7-19-14-5-3-4-13(16)10-14/h3-5,10,12H,6-9,11,16H2,1-2H3
InChIKeyKBKNPTJEUFOXRP-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.25
Rot. Bonds9

About 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate

2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate (PubChem CID 106448500) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
PubChem CID106448500
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
SMILESCC(C)COCCOC(=O)CCOc1cccc(N)c1
InChIInChI=1S/C15H23NO4/c1-12(2)11-18-8-9-20-15(17)6-7-19-14-5-3-4-13(16)10-14/h3-5,10,12H,6-9,11,16H2,1-2H3
InChIKeyKBKNPTJEUFOXRP-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl 3-(3-aminophenoxy)propanoate
CID 62103864
[2-(2-methylpropylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315041
2-hydroxyethyl 3-(3-aminophenoxy)propanoate
CID 55136295
2-fluoroethyl 3-(3-aminophenoxy)propanoate
CID 80694480
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006
[2-(ethylamino)-2-oxoethyl] 3-(3-aminophenoxy)propanoate
CID 61315233
3,3,3-trifluoropropyl 3-(3-aminophenoxy)propanoate
CID 64565534
cyclopropylmethyl 3-(3-aminophenoxy)propanoate
CID 61309800
2-pyridin-2-ylethyl 3-(3-aminophenoxy)propanoate
CID 61315045
1-(3-aminophenoxy)-3-(2-methoxyethoxy)propan-2-ol
CID 62269537
(5-ethylthiophen-2-yl)methyl 3-(3-aminophenoxy)propanoate
CID 61316761
3-(3-aminophenoxy)-N-pent-4-yn-2-ylpropanamide
CID 113476877

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate (CID 106448500) is 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate is CC(C)COCCOC(=O)CCOc1cccc(N)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate?
The InChIKey is KBKNPTJEUFOXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-12(2)11-18-8-9-20-15(17)6-7-19-14-5-3-4-13(16)10-14/h3-5,10,12H,6-9,11,16H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate?
2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate has a molecular weight of 281.35 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate is sourced from PubChem (CID 106448500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).