2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid

C13H13Cl2NO2 — CID 79283695

IUPAC2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-3-6-16(8-13(17)18)9(2)11-7-10(14)4-5-12(11)15/h1,4-5,7,9H,6,8H2,2H3,(H,17,18)
InChIKeyBJXOUPHLFXDFJG-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.07
Rot. Bonds5

About 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid

2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid (PubChem CID 79283695) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid
PubChem CID79283695
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-3-6-16(8-13(17)18)9(2)11-7-10(14)4-5-12(11)15/h1,4-5,7,9H,6,8H2,2H3,(H,17,18)
InChIKeyBJXOUPHLFXDFJG-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid (CID 79283695) is 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(C)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid?
The InChIKey is BJXOUPHLFXDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-3-6-16(8-13(17)18)9(2)11-7-10(14)4-5-12(11)15/h1,4-5,7,9H,6,8H2,2H3,(H,17,18).
What are the key properties of 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid?
2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid has a molecular weight of 286.16 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).