3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid

C16H15Cl2NO2 — CID 24825490

IUPAC3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2NO2/c17-14-7-3-12(9-15(14)18)10-19-13-5-1-11(2-6-13)4-8-16(20)21/h1-3,5-7,9,19H,4,8,10H2,(H,20,21)
InChIKeyHIPFRONRLCHNKK-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.62
Rot. Bonds6

About 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid

3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825490) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid
PubChem CID24825490
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2NO2/c17-14-7-3-12(9-15(14)18)10-19-13-5-1-11(2-6-13)4-8-16(20)21/h1-3,5-7,9,19H,4,8,10H2,(H,20,21)
InChIKeyHIPFRONRLCHNKK-UHFFFAOYSA-N
XLogP4.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid (CID 24825490) is 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid?
The InChIKey is HIPFRONRLCHNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-14-7-3-12(9-15(14)18)10-19-13-5-1-11(2-6-13)4-8-16(20)21/h1-3,5-7,9,19H,4,8,10H2,(H,20,21).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid?
3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid has a molecular weight of 324.21 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).