3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid

C17H16N2O2 — CID 24825504

IUPAC3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid
SMILESN#Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C17H16N2O2/c18-11-14-1-3-15(4-2-14)12-19-16-8-5-13(6-9-16)7-10-17(20)21/h1-6,8-9,19H,7,10,12H2,(H,20,21)
InChIKeyWMSXWVHZXFPMQE-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.19
Rot. Bonds6

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

3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825504) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid
PubChem CID24825504
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid
SMILESN#Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C17H16N2O2/c18-11-14-1-3-15(4-2-14)12-19-16-8-5-13(6-9-16)7-10-17(20)21/h1-6,8-9,19H,7,10,12H2,(H,20,21)
InChIKeyWMSXWVHZXFPMQE-UHFFFAOYSA-N
XLogP3.19
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid (CID 24825504) is 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid is N#Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid?
The InChIKey is WMSXWVHZXFPMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-11-14-1-3-15(4-2-14)12-19-16-8-5-13(6-9-16)7-10-17(20)21/h1-6,8-9,19H,7,10,12H2,(H,20,21).
What are the key properties of 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid?
3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyanophenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).