3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid

C24H25NO2 — CID 23157191

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H25NO2/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-25-22-12-9-19(10-13-22)11-14-23(26)27/h3-10,12-13,15,25H,11,14,16H2,1-2H3,(H,26,27)
InChIKeyYWDUHBPOESMJAK-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.60
Rot. Bonds7

About 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid (PubChem CID 23157191) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid
PubChem CID23157191
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H25NO2/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-25-22-12-9-19(10-13-22)11-14-23(26)27/h3-10,12-13,15,25H,11,14,16H2,1-2H3,(H,26,27)
InChIKeyYWDUHBPOESMJAK-UHFFFAOYSA-N
XLogP5.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid (CID 23157191) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is YWDUHBPOESMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-25-22-12-9-19(10-13-22)11-14-23(26)27/h3-10,12-13,15,25H,11,14,16H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 23157191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).