4-[(3-aminothiophen-2-yl)methylamino]butanoic acid

C9H14N2O2S — CID 66387769

IUPAC4-[(3-aminothiophen-2-yl)methylamino]butanoic acid
SMILESNc1ccsc1CNCCCC(=O)O
InChIInChI=1S/C9H14N2O2S/c10-7-3-5-14-8(7)6-11-4-1-2-9(12)13/h3,5,11H,1-2,4,6,10H2,(H,12,13)
InChIKeyLRETZSHCYPLCNB-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.28
Rot. Bonds6

About 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid

4-[(3-aminothiophen-2-yl)methylamino]butanoic acid (PubChem CID 66387769) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-aminothiophen-2-yl)methylamino]butanoic acid
PubChem CID66387769
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-[(3-aminothiophen-2-yl)methylamino]butanoic acid
SMILESNc1ccsc1CNCCCC(=O)O
InChIInChI=1S/C9H14N2O2S/c10-7-3-5-14-8(7)6-11-4-1-2-9(12)13/h3,5,11H,1-2,4,6,10H2,(H,12,13)
InChIKeyLRETZSHCYPLCNB-UHFFFAOYSA-N
XLogP1.28
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3-aminothiophen-2-yl)methylamino]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

4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
2-[(5,5,5-trifluoropentylamino)methyl]thiophen-3-amine
CID 115517498
2-[(2-phenylethylamino)methyl]thiophen-3-amine
CID 66386306
4-[(5-aminofuran-2-yl)methylamino]butanoic acid
CID 82344527
3-[(3-aminothiophen-2-yl)methylamino]propanenitrile
CID 66385922
2-[(3-aminothiophen-2-yl)methylamino]-1-phenylethanol
CID 66386526
2-[(3-aminothiophen-2-yl)methylamino]-N-ethylethanesulfonamide
CID 106334703
2-[[2-(cyclopenten-1-yl)ethylamino]methyl]thiophen-3-amine
CID 106170276
2-[(3-phenylbutylamino)methyl]thiophen-3-amine
CID 66385402
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
CID 66387122
2-[(3-methylbut-2-enylamino)methyl]thiophen-3-amine
CID 106181412

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid (CID 66387769) is 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid is Nc1ccsc1CNCCCC(=O)O.
What is the InChIKey of 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid?
The InChIKey is LRETZSHCYPLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c10-7-3-5-14-8(7)6-11-4-1-2-9(12)13/h3,5,11H,1-2,4,6,10H2,(H,12,13).
What are the key properties of 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid?
4-[(3-aminothiophen-2-yl)methylamino]butanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminothiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 66387769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).