4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid

C10H14BrNO2S — CID 115220647

IUPAC4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
SMILESCC(CCN(C)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H14BrNO2S/c1-7(10(13)14)3-4-12(2)9-5-8(11)6-15-9/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeySFWSMHYSEKYXTC-UHFFFAOYSA-N
MW292.20 g/mol
LogP3.06
Rot. Bonds5

About 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid

4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid (PubChem CID 115220647) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
PubChem CID115220647
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
SMILESCC(CCN(C)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H14BrNO2S/c1-7(10(13)14)3-4-12(2)9-5-8(11)6-15-9/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeySFWSMHYSEKYXTC-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
CID 115241127
4-[(5-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220620
methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate
CID 115232316
4-bromo-N-ethyl-N-methylthiophen-2-amine
CID 115259321
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
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
3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
CID 64916357
1-amino-3-[(4-bromothiophen-2-yl)-methylamino]propan-2-ol
CID 115121258
N-(4-bromothiophen-2-yl)-N-methyl-2-sulfanylacetamide
CID 115167064
N'-(4-bromothiophen-2-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252422

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid (CID 115220647) is 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid is CC(CCN(C)c1cc(Br)cs1)C(=O)O.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid?
The InChIKey is SFWSMHYSEKYXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-7(10(13)14)3-4-12(2)9-5-8(11)6-15-9/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid?
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid has a molecular weight of 292.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).