2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid

C7H12ClNO2 — CID 76947396

IUPAC2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC=CCl
InChIInChI=1S/C7H12ClNO2/c1-6(7(10)11)9(2)5-3-4-8/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyDDYRTVUVMRTQSP-UHFFFAOYSA-N
MW177.63 g/mol
LogP1.14
Rot. Bonds4

About 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid

2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid (PubChem CID 76947396) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid
PubChem CID76947396
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC=CCl
InChIInChI=1S/C7H12ClNO2/c1-6(7(10)11)9(2)5-3-4-8/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyDDYRTVUVMRTQSP-UHFFFAOYSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-chloroprop-2-enyl(methyl)amino]propanoic 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 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid (CID 76947396) is 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid is CC(C(=O)O)N(C)CC=CCl.
What is the InChIKey of 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid?
The InChIKey is DDYRTVUVMRTQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-6(7(10)11)9(2)5-3-4-8/h3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid?
2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid has a molecular weight of 177.63 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloroprop-2-enyl(methyl)amino]propanoic acid is sourced from PubChem (CID 76947396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).