3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid

C13H17Cl2NO2 — CID 79629031

IUPAC3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18)8-16-6-5-9-3-4-10(14)7-11(9)15/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyJIYINEINAABWAI-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.24
Rot. Bonds6

About 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid

3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid (PubChem CID 79629031) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
PubChem CID79629031
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNCCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18)8-16-6-5-9-3-4-10(14)7-11(9)15/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyJIYINEINAABWAI-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885487
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
3-amino-N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81484637
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
CID 28578934
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
2-[2-(2,4-dichlorophenyl)ethylamino]-N-ethylacetamide
CID 28578887
5-[2-(2,4-dichlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 115651127
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
1-[2-(2,4-dichlorophenyl)ethylamino]propan-2-ol
CID 60885182

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid (CID 79629031) is 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid is CC(C)(CNCCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid?
The InChIKey is JIYINEINAABWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18)8-16-6-5-9-3-4-10(14)7-11(9)15/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid?
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).