4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid

C8H13Cl2NO2 — CID 79172773

IUPAC4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C8H13Cl2NO2/c1-11(6-7(10)5-9)4-2-3-8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyLJMAAVSPAFRBHU-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.10
Rot. Bonds6

About 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid

4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid (PubChem CID 79172773) has the molecular formula C8H13Cl2NO2 and a molecular weight of 226.10 g/mol. Its IUPAC name is 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid
PubChem CID79172773
Molecular FormulaC8H13Cl2NO2
Molecular Weight226.10 g/mol
Exact Mass225.03
IUPAC Name4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C8H13Cl2NO2/c1-11(6-7(10)5-9)4-2-3-8(12)13/h5H,2-4,6H2,1H3,(H,12,13)
InChIKeyLJMAAVSPAFRBHU-UHFFFAOYSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2,3-dichloroprop-2-enyl(methyl)amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid (CID 79172773) is 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)CC(Cl)=CCl.
What is the InChIKey of 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
The InChIKey is LJMAAVSPAFRBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2NO2/c1-11(6-7(10)5-9)4-2-3-8(12)13/h5H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid has a molecular weight of 226.10 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid is sourced from PubChem (CID 79172773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).