ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate

C17H19NO3 — CID 63326977

IUPACethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cc(C)ccc1O
InChIInChI=1S/C17H19NO3/c1-3-21-17(20)14-6-4-5-7-15(14)18-11-13-10-12(2)8-9-16(13)19/h4-10,18-19H,3,11H2,1-2H3
InChIKeyFKJDDCBPRBSGSJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate

ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate (PubChem CID 63326977) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
PubChem CID63326977
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cc(C)ccc1O
InChIInChI=1S/C17H19NO3/c1-3-21-17(20)14-6-4-5-7-15(14)18-11-13-10-12(2)8-9-16(13)19/h4-10,18-19H,3,11H2,1-2H3
InChIKeyFKJDDCBPRBSGSJ-UHFFFAOYSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.49
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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Related Compounds

ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
2-[(2-ethoxyanilino)methyl]-4-methylphenol
CID 63323369
ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63045017
ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
CID 63423353
ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-(1,3-thiazol-5-ylmethylamino)benzoate
CID 55109855
ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410244
ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108501953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate (CID 63326977) is ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1cc(C)ccc1O.
What is the InChIKey of ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
The InChIKey is FKJDDCBPRBSGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-21-17(20)14-6-4-5-7-15(14)18-11-13-10-12(2)8-9-16(13)19/h4-10,18-19H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate?
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate is sourced from PubChem (CID 63326977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).