2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

C12H19NO2S — CID 65247891

IUPAC2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCN(CCC(C)(C)C(=O)O)Cc1cccs1
InChIInChI=1S/C12H19NO2S/c1-12(2,11(14)15)6-7-13(3)9-10-5-4-8-16-10/h4-5,8H,6-7,9H2,1-3H3,(H,14,15)
InChIKeyWLJRDKZWDOXPLI-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.68
Rot. Bonds6

About 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 65247891) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID65247891
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCN(CCC(C)(C)C(=O)O)Cc1cccs1
InChIInChI=1S/C12H19NO2S/c1-12(2,11(14)15)6-7-13(3)9-10-5-4-8-16-10/h4-5,8H,6-7,9H2,1-3H3,(H,14,15)
InChIKeyWLJRDKZWDOXPLI-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
5-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpentanoic acid
CID 65254843
N',2,2-trimethyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 65247464
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
CID 79485922
2,2-dimethyl-5-[methyl(thiophen-2-ylmethyl)amino]pentanimidamide
CID 65259252
2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 114991334
N-methyl-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 3065791
N-methyl-2-methylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 123818114
1-amino-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 112708944
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
CID 115249975
3-amino-N,2,2-trimethyl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119681753

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 65247891) is 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is CN(CCC(C)(C)C(=O)O)Cc1cccs1.
What is the InChIKey of 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is WLJRDKZWDOXPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,11(14)15)6-7-13(3)9-10-5-4-8-16-10/h4-5,8H,6-7,9H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 65247891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).