3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid

C15H13Cl2NO3 — CID 70276085

IUPAC3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2NO3/c16-10-3-5-13(11(17)8-10)21-14-4-1-9(7-12(14)18)2-6-15(19)20/h1,3-5,7-8H,2,6,18H2,(H,19,20)
InChIKeyWBINZUBHRDXMIM-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.39
Rot. Bonds5

About 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid

3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid (PubChem CID 70276085) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid
PubChem CID70276085
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2NO3/c16-10-3-5-13(11(17)8-10)21-14-4-1-9(7-12(14)18)2-6-15(19)20/h1,3-5,7-8H,2,6,18H2,(H,19,20)
InChIKeyWBINZUBHRDXMIM-UHFFFAOYSA-N
XLogP4.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2,4-dichlorophenoxy)benzamide
CID 43448525
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20992336
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-(4-chlorophenyl)propanoic acid;guanidine
CID 69413371
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
3-(3-amino-4-methoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 94759047
2-amino-4-(2,4-dichlorophenoxy)benzoic acid
CID 113419891

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid (CID 70276085) is 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid is Nc1cc(CCC(=O)O)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid?
The InChIKey is WBINZUBHRDXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-10-3-5-13(11(17)8-10)21-14-4-1-9(7-12(14)18)2-6-15(19)20/h1,3-5,7-8H,2,6,18H2,(H,19,20).
What are the key properties of 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid?
3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid has a molecular weight of 326.18 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2,4-dichlorophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 70276085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).