methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate

C13H20BrNO2S — CID 115233714

IUPACmethyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)CCc1ccc(Br)s1
InChIInChI=1S/C13H20BrNO2S/c1-13(2,12(16)17-4)9-15(3)8-7-10-5-6-11(14)18-10/h5-6H,7-9H2,1-4H3
InChIKeyDUJJPKUFROODDW-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.18
Rot. Bonds6

About methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate

methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate (PubChem CID 115233714) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate
PubChem CID115233714
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Namemethyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)CCc1ccc(Br)s1
InChIInChI=1S/C13H20BrNO2S/c1-13(2,12(16)17-4)9-15(3)8-7-10-5-6-11(14)18-10/h5-6H,7-9H2,1-4H3
InChIKeyDUJJPKUFROODDW-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate
CID 115233515
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-N,2-dimethylpropanamide
CID 115152784
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-N,2,2-trimethylpropanamide
CID 115154760
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxy-N-methylacetamide
CID 115140158
methyl 3-[2-(2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropanoate
CID 115233720
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
methyl 3-[butyl(methyl)amino]-2,2-dimethylpropanoate
CID 79624643
N'-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197440
methyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128348
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate (CID 115233714) is methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN(C)CCc1ccc(Br)s1.
What is the InChIKey of methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate?
The InChIKey is DUJJPKUFROODDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-13(2,12(16)17-4)9-15(3)8-7-10-5-6-11(14)18-10/h5-6H,7-9H2,1-4H3.
What are the key properties of methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate?
methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate has a molecular weight of 334.28 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 115233714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).