ethyl 4-amino-2,3-diethoxybenzoate

C13H19NO4 — CID 69259222

IUPACethyl 4-amino-2,3-diethoxybenzoate
SMILESCCOC(=O)c1ccc(N)c(OCC)c1OCC
InChIInChI=1S/C13H19NO4/c1-4-16-11-9(13(15)18-6-3)7-8-10(14)12(11)17-5-2/h7-8H,4-6,14H2,1-3H3
InChIKeyKLEJKMFGZFLQIX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-amino-2,3-diethoxybenzoate

ethyl 4-amino-2,3-diethoxybenzoate (PubChem CID 69259222) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-amino-2,3-diethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-amino-2,3-diethoxybenzoate
PubChem CID69259222
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 4-amino-2,3-diethoxybenzoate
SMILESCCOC(=O)c1ccc(N)c(OCC)c1OCC
InChIInChI=1S/C13H19NO4/c1-4-16-11-9(13(15)18-6-3)7-8-10(14)12(11)17-5-2/h7-8H,4-6,14H2,1-3H3
InChIKeyKLEJKMFGZFLQIX-UHFFFAOYSA-N
XLogP2.24
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
CID 139745061
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate
CID 175060457
ethyl 5-chloro-2,3,4-triethoxybenzoate
CID 96709826
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,3-diethoxybenzoate?
The IUPAC name of ethyl 4-amino-2,3-diethoxybenzoate (CID 69259222) is ethyl 4-amino-2,3-diethoxybenzoate.
What is the SMILES notation for ethyl 4-amino-2,3-diethoxybenzoate?
The canonical SMILES for ethyl 4-amino-2,3-diethoxybenzoate is CCOC(=O)c1ccc(N)c(OCC)c1OCC.
What is the InChIKey of ethyl 4-amino-2,3-diethoxybenzoate?
The InChIKey is KLEJKMFGZFLQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-16-11-9(13(15)18-6-3)7-8-10(14)12(11)17-5-2/h7-8H,4-6,14H2,1-3H3.
What are the key properties of ethyl 4-amino-2,3-diethoxybenzoate?
ethyl 4-amino-2,3-diethoxybenzoate has a molecular weight of 253.30 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,3-diethoxybenzoate is sourced from PubChem (CID 69259222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).