2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate

C13H20N2O3 — CID 61308490

IUPAC2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
SMILESCCOCCOC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C13H20N2O3/c1-4-17-7-8-18-13(16)10-5-6-12(15(2)3)11(14)9-10/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyWUXHQUSBAXZPMC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds6

About 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate

2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate (PubChem CID 61308490) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
PubChem CID61308490
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
SMILESCCOCCOC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C13H20N2O3/c1-4-17-7-8-18-13(16)10-5-6-12(15(2)3)11(14)9-10/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyWUXHQUSBAXZPMC-UHFFFAOYSA-N
XLogP1.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
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-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
[2-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 61320857
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
CID 61306432
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate (CID 61308490) is 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate is CCOCCOC(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate?
The InChIKey is WUXHQUSBAXZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-17-7-8-18-13(16)10-5-6-12(15(2)3)11(14)9-10/h5-6,9H,4,7-8,14H2,1-3H3.
What are the key properties of 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate?
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 61308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).