ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate

C16H17NO4 — CID 61319901

IUPACethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cccc(O)c2O)c1
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)11-5-3-7-13(9-11)17-10-12-6-4-8-14(18)15(12)19/h3-9,17-19H,2,10H2,1H3
InChIKeyFEFVTPMCUUMNGM-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.89
Rot. Bonds5

About ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate

ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate (PubChem CID 61319901) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
PubChem CID61319901
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cccc(O)c2O)c1
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)11-5-3-7-13(9-11)17-10-12-6-4-8-14(18)15(12)19/h3-9,17-19H,2,10H2,1H3
InChIKeyFEFVTPMCUUMNGM-UHFFFAOYSA-N
XLogP2.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
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ethyl 3-(2,2-dimethylpropylamino)benzoate
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CID 115951048
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CID 836905
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
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CID 700589
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CID 107444793

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate (CID 61319901) is ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2cccc(O)c2O)c1.
What is the InChIKey of ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate?
The InChIKey is FEFVTPMCUUMNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-21-16(20)11-5-3-7-13(9-11)17-10-12-6-4-8-14(18)15(12)19/h3-9,17-19H,2,10H2,1H3.
What are the key properties of ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate?
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 61319901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).