2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid

C13H17Cl2NO2 — CID 43803658

IUPAC2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-4-16(5-2)13(3,12(17)18)9-6-7-10(14)11(15)8-9/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyVMLNBSXZLCGNBX-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.63
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid

2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid (PubChem CID 43803658) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid
PubChem CID43803658
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-4-16(5-2)13(3,12(17)18)9-6-7-10(14)11(15)8-9/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyVMLNBSXZLCGNBX-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid (CID 43803658) is 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid is CCN(CC)C(C)(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid?
The InChIKey is VMLNBSXZLCGNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-4-16(5-2)13(3,12(17)18)9-6-7-10(14)11(15)8-9/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid?
2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(diethylamino)propanoic acid is sourced from PubChem (CID 43803658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).