methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate

C12H18BrNO2S — CID 115233515

IUPACmethyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCc1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-14(8-3-4-12(15)16-2)9-7-10-5-6-11(13)17-10/h5-6H,3-4,7-9H2,1-2H3
InChIKeyGSNQKAHPFHZRTO-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.94
Rot. Bonds7

About methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate

methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate (PubChem CID 115233515) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate
PubChem CID115233515
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCc1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-14(8-3-4-12(15)16-2)9-7-10-5-6-11(13)17-10/h5-6H,3-4,7-9H2,1-2H3
InChIKeyGSNQKAHPFHZRTO-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197440
methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate
CID 115233714
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
propan-2-yl 4-(5-bromothiophen-2-yl)butanoate
CID 112723023
tert-butyl 4-(5-bromothiophen-2-yl)butanoate
CID 79494944
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxy-N-methylacetamide
CID 115140158
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
CID 10735941
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 78989434
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate?
The IUPAC name of methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate (CID 115233515) is methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate is COC(=O)CCCN(C)CCc1ccc(Br)s1.
What is the InChIKey of methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate?
The InChIKey is GSNQKAHPFHZRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-14(8-3-4-12(15)16-2)9-7-10-5-6-11(13)17-10/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate?
methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate has a molecular weight of 320.25 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate is sourced from PubChem (CID 115233515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).