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

C13H20N2O3 — CID 61313836

IUPACethyl 3-amino-4-(2-ethoxyethylamino)benzoate
SMILESCCOCCNc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C13H20N2O3/c1-3-17-8-7-15-12-6-5-10(9-11(12)14)13(16)18-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyVORXBEGAMGXWRR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds7

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

ethyl 3-amino-4-(2-ethoxyethylamino)benzoate (PubChem CID 61313836) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-amino-4-(2-ethoxyethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2-ethoxyethylamino)benzoate
PubChem CID61313836
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 3-amino-4-(2-ethoxyethylamino)benzoate
SMILESCCOCCNc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C13H20N2O3/c1-3-17-8-7-15-12-6-5-10(9-11(12)14)13(16)18-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyVORXBEGAMGXWRR-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-ethoxyethylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 100620771
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzamide
CID 82989279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2-ethoxyethylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(2-ethoxyethylamino)benzoate (CID 61313836) is ethyl 3-amino-4-(2-ethoxyethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(2-ethoxyethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(2-ethoxyethylamino)benzoate is CCOCCNc1ccc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 3-amino-4-(2-ethoxyethylamino)benzoate?
The InChIKey is VORXBEGAMGXWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-17-8-7-15-12-6-5-10(9-11(12)14)13(16)18-4-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(2-ethoxyethylamino)benzoate?
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2-ethoxyethylamino)benzoate is sourced from PubChem (CID 61313836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).