ethyl 3-(3-amino-4-ethoxyphenyl)benzoate

C17H19NO3 — CID 162646845

IUPACethyl 3-(3-amino-4-ethoxyphenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(OCC)c(N)c2)c1
InChIInChI=1S/C17H19NO3/c1-3-20-16-9-8-13(11-15(16)18)12-6-5-7-14(10-12)17(19)21-4-2/h5-11H,3-4,18H2,1-2H3
InChIKeyXBJKYXCLLTZXCP-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.51
Rot. Bonds5

About ethyl 3-(3-amino-4-ethoxyphenyl)benzoate

ethyl 3-(3-amino-4-ethoxyphenyl)benzoate (PubChem CID 162646845) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 3-(3-amino-4-ethoxyphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-4-ethoxyphenyl)benzoate
PubChem CID162646845
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 3-(3-amino-4-ethoxyphenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(OCC)c(N)c2)c1
InChIInChI=1S/C17H19NO3/c1-3-20-16-9-8-13(11-15(16)18)12-6-5-7-14(10-12)17(19)21-4-2/h5-11H,3-4,18H2,1-2H3
InChIKeyXBJKYXCLLTZXCP-UHFFFAOYSA-N
XLogP3.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-4-ethoxyphenyl)benzoate?
The IUPAC name of ethyl 3-(3-amino-4-ethoxyphenyl)benzoate (CID 162646845) is ethyl 3-(3-amino-4-ethoxyphenyl)benzoate.
What is the SMILES notation for ethyl 3-(3-amino-4-ethoxyphenyl)benzoate?
The canonical SMILES for ethyl 3-(3-amino-4-ethoxyphenyl)benzoate is CCOC(=O)c1cccc(-c2ccc(OCC)c(N)c2)c1.
What is the InChIKey of ethyl 3-(3-amino-4-ethoxyphenyl)benzoate?
The InChIKey is XBJKYXCLLTZXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-20-16-9-8-13(11-15(16)18)12-6-5-7-14(10-12)17(19)21-4-2/h5-11H,3-4,18H2,1-2H3.
What are the key properties of ethyl 3-(3-amino-4-ethoxyphenyl)benzoate?
ethyl 3-(3-amino-4-ethoxyphenyl)benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-4-ethoxyphenyl)benzoate is sourced from PubChem (CID 162646845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).