ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate

C16H16ClNO3 — CID 115951048

IUPACethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(20)11-6-8-13(9-7-11)18-10-12-4-3-5-14(17)15(12)19/h3-9,18-19H,2,10H2,1H3
InChIKeyYTGGVJRAVAHARF-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.83
Rot. Bonds5

About ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate

ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 115951048) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
PubChem CID115951048
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C16H16ClNO3/c1-2-21-16(20)11-6-8-13(9-7-11)18-10-12-4-3-5-14(17)15(12)19/h3-9,18-19H,2,10H2,1H3
InChIKeyYTGGVJRAVAHARF-UHFFFAOYSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 112606688
2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 115904069
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
propan-2-yl 4-[(2-chlorophenyl)methylamino]benzoate
CID 43231429
ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
ethyl 4-[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7767309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate (CID 115951048) is ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is YTGGVJRAVAHARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-21-16(20)11-6-8-13(9-7-11)18-10-12-4-3-5-14(17)15(12)19/h3-9,18-19H,2,10H2,1H3.
What are the key properties of ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate?
ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 305.76 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 115951048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).