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

C17H19NO4 — CID 51047332

IUPACethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cccc(OC)c1O
InChIInChI=1S/C17H19NO4/c1-3-22-17(20)13-8-4-5-9-14(13)18-11-12-7-6-10-15(21-2)16(12)19/h4-10,18-19H,3,11H2,1-2H3
InChIKeyMMPGEUPXCCEGOO-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds6

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

ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate (PubChem CID 51047332) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
PubChem CID51047332
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cccc(OC)c1O
InChIInChI=1S/C17H19NO4/c1-3-22-17(20)13-8-4-5-9-14(13)18-11-12-7-6-10-15(21-2)16(12)19/h4-10,18-19H,3,11H2,1-2H3
InChIKeyMMPGEUPXCCEGOO-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

methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
CID 51047353
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
CID 63423353
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-(propylamino)benzoate
CID 15662762
N-[(2-ethylphenyl)methyl]-2-methoxyaniline
CID 62391032
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 29271826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate (CID 51047332) is ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1cccc(OC)c1O.
What is the InChIKey of ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
The InChIKey is MMPGEUPXCCEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-22-17(20)13-8-4-5-9-14(13)18-11-12-7-6-10-15(21-2)16(12)19/h4-10,18-19H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate?
ethyl 2-[(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 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 51047332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).