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

C23H23NO2 — CID 54583099

IUPAC3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCc1ccc(-c2cccc(CNc3ccc(CCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C23H23NO2/c1-17-5-10-20(11-6-17)21-4-2-3-19(15-21)16-24-22-12-7-18(8-13-22)9-14-23(25)26/h2-8,10-13,15,24H,9,14,16H2,1H3,(H,25,26)
InChIKeyNMUUFRDTPRFAER-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.29
Rot. Bonds7

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

3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid (PubChem CID 54583099) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
PubChem CID54583099
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
SMILESCc1ccc(-c2cccc(CNc3ccc(CCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C23H23NO2/c1-17-5-10-20(11-6-17)21-4-2-3-19(15-21)16-24-22-12-7-18(8-13-22)9-14-23(25)26/h2-8,10-13,15,24H,9,14,16H2,1H3,(H,25,26)
InChIKeyNMUUFRDTPRFAER-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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Related Compounds

3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
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CID 167840837
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
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2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
cesium;acetamide;3-[3-[4-[(oxomethylamino)methyl]phenyl]phenyl]propanoic acid
CID 153371038
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
3-[3-(2-hydroxy-5-methylphenyl)phenyl]propanoic acid
CID 68870156
(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
CID 82544146
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CID 91109497

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid (CID 54583099) is 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid is Cc1ccc(-c2cccc(CNc3ccc(CCC(=O)O)cc3)c2)cc1.
What is the InChIKey of 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is NMUUFRDTPRFAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-17-5-10-20(11-6-17)21-4-2-3-19(15-21)16-24-22-12-7-18(8-13-22)9-14-23(25)26/h2-8,10-13,15,24H,9,14,16H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[3-(4-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-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 54583099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).