2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate

C13H19NO4 — CID 61316404

IUPAC2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
SMILESNc1ccc(CCC(=O)OCCOCCO)cc1
InChIInChI=1S/C13H19NO4/c14-12-4-1-11(2-5-12)3-6-13(16)18-10-9-17-8-7-15/h1-2,4-5,15H,3,6-10,14H2
InChIKeyCNGBSSVUEIYSEJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.75
Rot. Bonds8

About 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate

2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate (PubChem CID 61316404) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
PubChem CID61316404
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
SMILESNc1ccc(CCC(=O)OCCOCCO)cc1
InChIInChI=1S/C13H19NO4/c14-12-4-1-11(2-5-12)3-6-13(16)18-10-9-17-8-7-15/h1-2,4-5,15H,3,6-10,14H2
InChIKeyCNGBSSVUEIYSEJ-UHFFFAOYSA-N
XLogP0.75
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
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

2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
3-(2-methoxyethoxy)propyl 3-(4-aminophenyl)propanoate
CID 103403075
3-(4-aminophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 62499083
[3-(dimethylamino)-3-oxopropyl] 3-(4-aminophenyl)propanoate
CID 61316212
3-ethylsulfonylpropyl 3-(4-aminophenyl)propanoate
CID 65095377
2-ethoxyethyl 3-(4-ethylphenyl)propanoate
CID 78832078
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(4-aminophenyl)acetate
CID 104563048
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate
CID 59273590
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate (CID 61316404) is 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate is Nc1ccc(CCC(=O)OCCOCCO)cc1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate?
The InChIKey is CNGBSSVUEIYSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c14-12-4-1-11(2-5-12)3-6-13(16)18-10-9-17-8-7-15/h1-2,4-5,15H,3,6-10,14H2.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate?
2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate has a molecular weight of 253.30 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate is sourced from PubChem (CID 61316404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).