ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate

C15H23NO6 — CID 11347513

IUPACethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N
InChIInChI=1S/C15H23NO6/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3/h9-10H,4-8,16H2,1-3H3
InChIKeyYZOWMIHUDJVXBH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.50
Rot. Bonds10

About ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate

ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate (PubChem CID 11347513) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
PubChem CID11347513
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nameethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N
InChIInChI=1S/C15H23NO6/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3/h9-10H,4-8,16H2,1-3H3
InChIKeyYZOWMIHUDJVXBH-UHFFFAOYSA-N
XLogP1.50
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate?
The IUPAC name of ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate (CID 11347513) is ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate?
The canonical SMILES for ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate is CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N.
What is the InChIKey of ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate?
The InChIKey is YZOWMIHUDJVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3/h9-10H,4-8,16H2,1-3H3.
What are the key properties of ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate?
ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate has a molecular weight of 313.35 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate is sourced from PubChem (CID 11347513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).