ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate

C17H18BrNO2 — CID 43321951

IUPACethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO2/c1-3-21-17(20)14-5-4-6-16(11-14)19-12(2)13-7-9-15(18)10-8-13/h4-12,19H,3H2,1-2H3
InChIKeyOJPFYGNFFUWSMQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.80
Rot. Bonds5

About ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate

ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate (PubChem CID 43321951) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
PubChem CID43321951
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Nameethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO2/c1-3-21-17(20)14-5-4-6-16(11-14)19-12(2)13-7-9-15(18)10-8-13/h4-12,19H,3H2,1-2H3
InChIKeyOJPFYGNFFUWSMQ-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-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
CID 43217241
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
CID 172883178
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
3-[1-(4-ethylphenyl)ethylamino]benzamide
CID 43202914
ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
CID 43321920
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate?
The IUPAC name of ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate (CID 43321951) is ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate?
The canonical SMILES for ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate is CCOC(=O)c1cccc(NC(C)c2ccc(Br)cc2)c1.
What is the InChIKey of ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate?
The InChIKey is OJPFYGNFFUWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-21-17(20)14-5-4-6-16(11-14)19-12(2)13-7-9-15(18)10-8-13/h4-12,19H,3H2,1-2H3.
What are the key properties of ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate?
ethyl 3-[1-(4-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-(4-bromophenyl)ethylamino]benzoate is sourced from PubChem (CID 43321951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).