ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate

C14H20BrNO2 — CID 64669154

IUPACethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-13(14(17)18-5-2)16-10(3)11-6-8-12(15)9-7-11/h6-10,13,16H,4-5H2,1-3H3
InChIKeyOAHUPGAEYGZRNL-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.44
Rot. Bonds6

About ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate

ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate (PubChem CID 64669154) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
PubChem CID64669154
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nameethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-4-13(14(17)18-5-2)16-10(3)11-6-8-12(15)9-7-11/h6-10,13,16H,4-5H2,1-3H3
InChIKeyOAHUPGAEYGZRNL-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
CID 64668783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate?
The IUPAC name of ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate (CID 64669154) is ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate.
What is the SMILES notation for ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate?
The canonical SMILES for ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate is CCOC(=O)C(CC)NC(C)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate?
The InChIKey is OAHUPGAEYGZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-13(14(17)18-5-2)16-10(3)11-6-8-12(15)9-7-11/h6-10,13,16H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate?
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate has a molecular weight of 314.22 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate is sourced from PubChem (CID 64669154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).