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

C25H27NO2 — CID 23157589

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(CN(C)c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C25H27NO2/c1-18-6-4-7-19(2)25(18)22-9-5-8-21(16-22)17-26(3)23-13-10-20(11-14-23)12-15-24(27)28/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,27,28)
InChIKeySUKYFRQIUSAPDC-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.62
Rot. Bonds7

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

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid (PubChem CID 23157589) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid
PubChem CID23157589
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(CN(C)c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C25H27NO2/c1-18-6-4-7-19(2)25(18)22-9-5-8-21(16-22)17-26(3)23-13-10-20(11-14-23)12-15-24(27)28/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,27,28)
InChIKeySUKYFRQIUSAPDC-UHFFFAOYSA-N
XLogP5.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid (CID 23157589) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(CN(C)c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid?
The InChIKey is SUKYFRQIUSAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-18-6-4-7-19(2)25(18)22-9-5-8-21(16-22)17-26(3)23-13-10-20(11-14-23)12-15-24(27)28/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid has a molecular weight of 373.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methyl-methylamino]phenyl]propanoic acid is sourced from PubChem (CID 23157589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).