3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid

C11H17NO2S — CID 103249040

IUPAC3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(C)CNCc1ccsc1C(=O)O
InChIInChI=1S/C11H17NO2S/c1-3-8(2)6-12-7-9-4-5-15-10(9)11(13)14/h4-5,8,12H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyPLBKPIWRSLLTMG-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.58
Rot. Bonds6

About 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid

3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103249040) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103249040
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(C)CNCc1ccsc1C(=O)O
InChIInChI=1S/C11H17NO2S/c1-3-8(2)6-12-7-9-4-5-15-10(9)11(13)14/h4-5,8,12H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyPLBKPIWRSLLTMG-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
CID 106004138

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid (CID 103249040) is 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid is CCC(C)CNCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is PLBKPIWRSLLTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-8(2)6-12-7-9-4-5-15-10(9)11(13)14/h4-5,8,12H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid?
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 227.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103249040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).