ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate

C16H16BrNO3 — CID 107737654

IUPACethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cc(Br)ccc2O)c1
InChIInChI=1S/C16H16BrNO3/c1-2-21-16(20)11-4-3-5-14(9-11)18-10-12-8-13(17)6-7-15(12)19/h3-9,18-19H,2,10H2,1H3
InChIKeyDELVADLILAMZEC-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.94
Rot. Bonds5

About ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate

ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 107737654) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
PubChem CID107737654
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cc(Br)ccc2O)c1
InChIInChI=1S/C16H16BrNO3/c1-2-21-16(20)11-4-3-5-14(9-11)18-10-12-8-13(17)6-7-15(12)19/h3-9,18-19H,2,10H2,1H3
InChIKeyDELVADLILAMZEC-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.94
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 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
ethyl 3-acetamidobenzoate
CID 700589
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate (CID 107737654) is ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2cc(Br)ccc2O)c1.
What is the InChIKey of ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is DELVADLILAMZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-2-21-16(20)11-4-3-5-14(9-11)18-10-12-8-13(17)6-7-15(12)19/h3-9,18-19H,2,10H2,1H3.
What are the key properties of ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 350.21 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 107737654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).