methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate

C17H19NO4 — CID 51047353

IUPACmethyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
SMILESCCOc1cccc(CNc2ccccc2C(=O)OC)c1O
InChIInChI=1S/C17H19NO4/c1-3-22-15-10-6-7-12(16(15)19)11-18-14-9-5-4-8-13(14)17(20)21-2/h4-10,18-19H,3,11H2,1-2H3
InChIKeyUIPSYCUEMKUPOP-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate

methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 51047353) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
PubChem CID51047353
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
SMILESCCOc1cccc(CNc2ccccc2C(=O)OC)c1O
InChIInChI=1S/C17H19NO4/c1-3-22-15-10-6-7-12(16(15)19)11-18-14-9-5-4-8-13(14)17(20)21-2/h4-10,18-19H,3,11H2,1-2H3
InChIKeyUIPSYCUEMKUPOP-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 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
2-[[2-(dimethylamino)anilino]methyl]-6-ethoxyphenol
CID 43726584
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301
methyl 2-[(2-ethoxyphenoxy)methylcarbamoylamino]benzoate
CID 108877191
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 43757786
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate (CID 51047353) is methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate is CCOc1cccc(CNc2ccccc2C(=O)OC)c1O.
What is the InChIKey of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is UIPSYCUEMKUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-22-15-10-6-7-12(16(15)19)11-18-14-9-5-4-8-13(14)17(20)21-2/h4-10,18-19H,3,11H2,1-2H3.
What are the key properties of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate?
methyl 2-[(3-ethoxy-2-hydroxyphenyl)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 methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 51047353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).