ethyl 3-bromo-4-(1-phenylethylamino)benzoate

C17H18BrNO2 — CID 43684354

IUPACethyl 3-bromo-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-3-21-17(20)14-9-10-16(15(18)11-14)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3
InChIKeyJGYHMMQLBOFIQC-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.80
Rot. Bonds5

About ethyl 3-bromo-4-(1-phenylethylamino)benzoate

ethyl 3-bromo-4-(1-phenylethylamino)benzoate (PubChem CID 43684354) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is ethyl 3-bromo-4-(1-phenylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(1-phenylethylamino)benzoate
PubChem CID43684354
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Nameethyl 3-bromo-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-3-21-17(20)14-9-10-16(15(18)11-14)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3
InChIKeyJGYHMMQLBOFIQC-UHFFFAOYSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
ethyl 3-azido-4-(1-phenylethylamino)benzoate
CID 169325453
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(1-phenylethylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(1-phenylethylamino)benzoate (CID 43684354) is ethyl 3-bromo-4-(1-phenylethylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(1-phenylethylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(1-phenylethylamino)benzoate is CCOC(=O)c1ccc(NC(C)c2ccccc2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(1-phenylethylamino)benzoate?
The InChIKey is JGYHMMQLBOFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-21-17(20)14-9-10-16(15(18)11-14)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-(1-phenylethylamino)benzoate?
ethyl 3-bromo-4-(1-phenylethylamino)benzoate has a molecular weight of 348.24 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(1-phenylethylamino)benzoate is sourced from PubChem (CID 43684354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).