ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate

C17H18BrNO2 — CID 43321950

IUPACethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(C)c2cccc(Br)c2)c1
InChIInChI=1S/C17H18BrNO2/c1-3-21-17(20)14-7-5-9-16(11-14)19-12(2)13-6-4-8-15(18)10-13/h4-12,19H,3H2,1-2H3
InChIKeyBEDHCEDENUYXAK-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.80
Rot. Bonds5

About ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate

ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate (PubChem CID 43321950) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
PubChem CID43321950
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Nameethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(C)c2cccc(Br)c2)c1
InChIInChI=1S/C17H18BrNO2/c1-3-21-17(20)14-7-5-9-16(11-14)19-12(2)13-6-4-8-15(18)10-13/h4-12,19H,3H2,1-2H3
InChIKeyBEDHCEDENUYXAK-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

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CID 43321951
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
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ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
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ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
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ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate?
The IUPAC name of ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate (CID 43321950) is ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate?
The canonical SMILES for ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate is CCOC(=O)c1cccc(NC(C)c2cccc(Br)c2)c1.
What is the InChIKey of ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate?
The InChIKey is BEDHCEDENUYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-21-17(20)14-7-5-9-16(11-14)19-12(2)13-6-4-8-15(18)10-13/h4-12,19H,3H2,1-2H3.
What are the key properties of ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate?
ethyl 3-[1-(3-bromophenyl)ethylamino]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-[1-(3-bromophenyl)ethylamino]benzoate is sourced from PubChem (CID 43321950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).