3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid

C23H23NO2 — CID 46941175

IUPAC3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C23H23NO2/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-24-21-12-9-18(10-13-21)11-14-23(25)26/h2-10,12-13,15,24H,11,14,16H2,1H3,(H,25,26)
InChIKeyRUPXKSLKGSSZCP-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.29
Rot. Bonds7

About 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid

3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid (PubChem CID 46941175) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
PubChem CID46941175
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C23H23NO2/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-24-21-12-9-18(10-13-21)11-14-23(25)26/h2-10,12-13,15,24H,11,14,16H2,1H3,(H,25,26)
InChIKeyRUPXKSLKGSSZCP-UHFFFAOYSA-N
XLogP5.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid (CID 46941175) is 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid is Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is RUPXKSLKGSSZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-24-21-12-9-18(10-13-21)11-14-23(25)26/h2-10,12-13,15,24H,11,14,16H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 46941175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).