ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate

C12H18BrNO2S — CID 106037128

IUPACethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCCc1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-3-16-12(15)9(2)8-14-7-6-10-4-5-11(13)17-10/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyZAYBRQYGGGCFLX-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.84
Rot. Bonds7

About ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate

ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate (PubChem CID 106037128) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
PubChem CID106037128
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Nameethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CNCCc1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-3-16-12(15)9(2)8-14-7-6-10-4-5-11(13)17-10/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyZAYBRQYGGGCFLX-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate
CID 106047987
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpentan-1-amine
CID 106043149
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate
CID 106037206
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2R)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]pentanamide
CID 103794391
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
ethyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551192
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
2-(5-bromothiophen-2-yl)-N-(2-propoxyethyl)ethanamine
CID 106047173
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
CID 106046953

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate (CID 106037128) is ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate is CCOC(=O)C(C)CNCCc1ccc(Br)s1.
What is the InChIKey of ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate?
The InChIKey is ZAYBRQYGGGCFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-3-16-12(15)9(2)8-14-7-6-10-4-5-11(13)17-10/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate?
ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate has a molecular weight of 320.25 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 106037128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).