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

C17H19NO2 — CID 24825496

IUPAC3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid
SMILESCc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2/c1-13-2-4-15(5-3-13)12-18-16-9-6-14(7-10-16)8-11-17(19)20/h2-7,9-10,18H,8,11-12H2,1H3,(H,19,20)
InChIKeyYBXJQNPYTDMEHI-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.62
Rot. Bonds6

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

3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825496) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid
PubChem CID24825496
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid
SMILESCc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2/c1-13-2-4-15(5-3-13)12-18-16-9-6-14(7-10-16)8-11-17(19)20/h2-7,9-10,18H,8,11-12H2,1H3,(H,19,20)
InChIKeyYBXJQNPYTDMEHI-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid (CID 24825496) is 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid is Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is YBXJQNPYTDMEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-2-4-15(5-3-13)12-18-16-9-6-14(7-10-16)8-11-17(19)20/h2-7,9-10,18H,8,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid?
3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).