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

C11H17NO2S — CID 115249975

IUPAC2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
SMILESCCC(CN(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C11H17NO2S/c1-3-9(11(13)14)7-12(2)8-10-5-4-6-15-10/h4-6,9H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyCMIPHNPYYXENKA-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.29
Rot. Bonds6

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

2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid (PubChem CID 115249975) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
PubChem CID115249975
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
SMILESCCC(CN(C)Cc1cccs1)C(=O)O
InChIInChI=1S/C11H17NO2S/c1-3-9(11(13)14)7-12(2)8-10-5-4-6-15-10/h4-6,9H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyCMIPHNPYYXENKA-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-methyl-1-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 43649767
2-ethyl-N'-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 65228216
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
2-[[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223201
2-(aminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 79493734
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 43527695
1-N-methyl-1-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 43650477
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 65247891
1-[methyl(thiophen-2-ylmethyl)amino]-3-(propylamino)propan-2-ol
CID 43527489
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
1-amino-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 112708944

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid (CID 115249975) is 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid is CCC(CN(C)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid?
The InChIKey is CMIPHNPYYXENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-9(11(13)14)7-12(2)8-10-5-4-6-15-10/h4-6,9H,3,7-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid?
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid has a molecular weight of 227.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115249975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).