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

C8H13Cl2NO2 — CID 79173074

IUPAC2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CC(Cl)=CCl
InChIInChI=1S/C8H13Cl2NO2/c1-3-7(8(12)13)11(2)5-6(10)4-9/h4,7H,3,5H2,1-2H3,(H,12,13)
InChIKeyZPVOUTSEFYDNTC-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.10
Rot. Bonds5

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

2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid (PubChem CID 79173074) has the molecular formula C8H13Cl2NO2 and a molecular weight of 226.10 g/mol. Its IUPAC name is 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid
PubChem CID79173074
Molecular FormulaC8H13Cl2NO2
Molecular Weight226.10 g/mol
Exact Mass225.03
IUPAC Name2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CC(Cl)=CCl
InChIInChI=1S/C8H13Cl2NO2/c1-3-7(8(12)13)11(2)5-6(10)4-9/h4,7H,3,5H2,1-2H3,(H,12,13)
InChIKeyZPVOUTSEFYDNTC-UHFFFAOYSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

2-[Acetyl(2-chloroprop-2-enyl)amino]butanoic acid
CID 88506635
1-Carboxypropyl-(2-chloroethyl)-dimethylazanium chloride
CID 141349416
2-[Butan-2-yl(2-chloroprop-2-enyl)amino]acetic acid
CID 60834699
2-[2-Chloroprop-2-enyl(methyl)amino]butanoic acid
CID 61818899
2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426
2-[2-Chloroprop-2-enyl(methyl)amino]propanoic acid
CID 62638529
2-[3-Chloroprop-2-enyl(methyl)amino]butanoic acid
CID 76930535
2-[3-Chloroprop-2-enyl(methyl)amino]propanoic acid
CID 76947396
2-[2,3-Dichloroprop-2-enyl(propan-2-yl)amino]acetic acid
CID 79173373
2-[2,3-Dichloroprop-2-enyl(methyl)amino]propanoic acid
CID 79173374
3-[2,3-Dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid
CID 79173469
4-[2,3-Dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid
CID 79173470

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid (CID 79173074) is 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid is CCC(C(=O)O)N(C)CC(Cl)=CCl.
What is the InChIKey of 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
The InChIKey is ZPVOUTSEFYDNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2NO2/c1-3-7(8(12)13)11(2)5-6(10)4-9/h4,7H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid?
2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid has a molecular weight of 226.10 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloroprop-2-enyl(methyl)amino]butanoic acid is sourced from PubChem (CID 79173074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).