ethyl 3-amino-4-(2-ethoxyethoxy)benzoate

C13H19NO4 — CID 61306324

IUPACethyl 3-amino-4-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C13H19NO4/c1-3-16-7-8-18-12-6-5-10(9-11(12)14)13(15)17-4-2/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyITMBDJCIUSUDHE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds7

About ethyl 3-amino-4-(2-ethoxyethoxy)benzoate

ethyl 3-amino-4-(2-ethoxyethoxy)benzoate (PubChem CID 61306324) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 3-amino-4-(2-ethoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2-ethoxyethoxy)benzoate
PubChem CID61306324
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 3-amino-4-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C13H19NO4/c1-3-16-7-8-18-12-6-5-10(9-11(12)14)13(15)17-4-2/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyITMBDJCIUSUDHE-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.86
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'}

Analyze ethyl 3-amino-4-(2-ethoxyethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2-ethoxyethoxy)benzoate?
The IUPAC name of ethyl 3-amino-4-(2-ethoxyethoxy)benzoate (CID 61306324) is ethyl 3-amino-4-(2-ethoxyethoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(2-ethoxyethoxy)benzoate?
The canonical SMILES for ethyl 3-amino-4-(2-ethoxyethoxy)benzoate is CCOCCOc1ccc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 3-amino-4-(2-ethoxyethoxy)benzoate?
The InChIKey is ITMBDJCIUSUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-16-7-8-18-12-6-5-10(9-11(12)14)13(15)17-4-2/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(2-ethoxyethoxy)benzoate?
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate has a molecular weight of 253.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2-ethoxyethoxy)benzoate is sourced from PubChem (CID 61306324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).