methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate

C9H12BrNO2S — CID 115232316

IUPACmethyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-11(4-3-9(12)13-2)8-5-7(10)6-14-8/h5-6H,3-4H2,1-2H3
InChIKeyRTRNRPKTDXPFFK-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate

methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate (PubChem CID 115232316) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate
PubChem CID115232316
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namemethyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-11(4-3-9(12)13-2)8-5-7(10)6-14-8/h5-6H,3-4H2,1-2H3
InChIKeyRTRNRPKTDXPFFK-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
CID 115241127
4-bromo-N-ethyl-N-methylthiophen-2-amine
CID 115259321
methyl 3-(N,2,4,6-tetramethylanilino)propanoate
CID 115232284
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
N-(4-bromothiophen-2-yl)-N-methyl-2-sulfanylacetamide
CID 115167064
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 115221905
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246460
methyl 3-[2-[methyl(propyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039998
1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol
CID 115121258
methyl 3-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040251

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate (CID 115232316) is methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate is COC(=O)CCN(C)c1cc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate?
The InChIKey is RTRNRPKTDXPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-11(4-3-9(12)13-2)8-5-7(10)6-14-8/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate?
methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate has a molecular weight of 278.17 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate is sourced from PubChem (CID 115232316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).