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

C16H16BrNO3 — CID 63045017

IUPACethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccc(O)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c1-2-21-16(20)12-5-3-4-6-14(12)18-10-11-7-8-15(19)13(17)9-11/h3-9,18-19H,2,10H2,1H3
InChIKeyBPUHMPQRCMGBFS-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.94
Rot. Bonds5

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

ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate (PubChem CID 63045017) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
PubChem CID63045017
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccc(O)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c1-2-21-16(20)12-5-3-4-6-14(12)18-10-11-7-8-15(19)13(17)9-11/h3-9,18-19H,2,10H2,1H3
InChIKeyBPUHMPQRCMGBFS-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

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Related Compounds

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ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
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ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
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2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
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ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
2-bromo-4-[[2-(difluoromethoxy)anilino]methyl]phenol
CID 63047244
2-[2-[(3-bromo-4-hydroxyphenyl)methylamino]phenyl]sulfanylacetamide
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ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
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2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate (CID 63045017) is ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1ccc(O)c(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
The InChIKey is BPUHMPQRCMGBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-2-21-16(20)12-5-3-4-6-14(12)18-10-11-7-8-15(19)13(17)9-11/h3-9,18-19H,2,10H2,1H3.
What are the key properties of ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate?
ethyl 2-[(3-bromo-4-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 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 63045017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).