ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate

C19H21NO3 — CID 2980668

IUPACethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate
SMILESC=CCc1cccc(CNc2ccc(C(=O)OCC)cc2)c1O
InChIInChI=1S/C19H21NO3/c1-3-6-14-7-5-8-16(18(14)21)13-20-17-11-9-15(10-12-17)19(22)23-4-2/h3,5,7-12,20-21H,1,4,6,13H2,2H3
InChIKeyIVUBODSPMJIOHP-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate

ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate (PubChem CID 2980668) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate
PubChem CID2980668
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate
SMILESC=CCc1cccc(CNc2ccc(C(=O)OCC)cc2)c1O
InChIInChI=1S/C19H21NO3/c1-3-6-14-7-5-8-16(18(14)21)13-20-17-11-9-15(10-12-17)19(22)23-4-2/h3,5,7-12,20-21H,1,4,6,13H2,2H3
InChIKeyIVUBODSPMJIOHP-UHFFFAOYSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate (CID 2980668) is ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate is C=CCc1cccc(CNc2ccc(C(=O)OCC)cc2)c1O.
What is the InChIKey of ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate?
The InChIKey is IVUBODSPMJIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-6-14-7-5-8-16(18(14)21)13-20-17-11-9-15(10-12-17)19(22)23-4-2/h3,5,7-12,20-21H,1,4,6,13H2,2H3.
What are the key properties of ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate?
ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate has a molecular weight of 311.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxy-3-prop-2-enylphenyl)methylamino]benzoate is sourced from PubChem (CID 2980668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).