ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate

C16H17NO3 — CID 5077827

IUPACethyl 4-[(2-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h3-10,17-18H,2,11H2,1H3
InChIKeyGCPABNQXOKQIPU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate

ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate (PubChem CID 5077827) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxyphenyl)methylamino]benzoate
PubChem CID5077827
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-[(2-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h3-10,17-18H,2,11H2,1H3
InChIKeyGCPABNQXOKQIPU-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate (CID 5077827) is ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2ccccc2O)cc1.
What is the InChIKey of ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is GCPABNQXOKQIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h3-10,17-18H,2,11H2,1H3.
What are the key properties of ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate?
ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 5077827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).