ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate

C17H19NO4 — CID 51047333

IUPACethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cccc(OC)c2O)c1
InChIInChI=1S/C17H19NO4/c1-3-22-17(20)12-6-4-8-14(10-12)18-11-13-7-5-9-15(21-2)16(13)19/h4-10,18-19H,3,11H2,1-2H3
InChIKeyPCGKUFLEWYFXBD-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds6

About ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate

ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate (PubChem CID 51047333) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
PubChem CID51047333
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cccc(OC)c2O)c1
InChIInChI=1S/C17H19NO4/c1-3-22-17(20)12-6-4-8-14(10-12)18-11-13-7-5-9-15(21-2)16(13)19/h4-10,18-19H,3,11H2,1-2H3
InChIKeyPCGKUFLEWYFXBD-UHFFFAOYSA-N
XLogP3.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
CID 115951048

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate (CID 51047333) is ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2cccc(OC)c2O)c1.
What is the InChIKey of ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
The InChIKey is PCGKUFLEWYFXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-22-17(20)12-6-4-8-14(10-12)18-11-13-7-5-9-15(21-2)16(13)19/h4-10,18-19H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate has a molecular weight of 301.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 51047333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).