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

C16H16ClNO2 — CID 24825495

IUPAC3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C16H16ClNO2/c17-15-4-2-1-3-13(15)11-18-14-8-5-12(6-9-14)7-10-16(19)20/h1-6,8-9,18H,7,10-11H2,(H,19,20)
InChIKeyJKTZMSOKGRCTAG-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.97
Rot. Bonds6

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

3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825495) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid
PubChem CID24825495
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C16H16ClNO2/c17-15-4-2-1-3-13(15)11-18-14-8-5-12(6-9-14)7-10-16(19)20/h1-6,8-9,18H,7,10-11H2,(H,19,20)
InChIKeyJKTZMSOKGRCTAG-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid (CID 24825495) is 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccccc2Cl)cc1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid?
The InChIKey is JKTZMSOKGRCTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-15-4-2-1-3-13(15)11-18-14-8-5-12(6-9-14)7-10-16(19)20/h1-6,8-9,18H,7,10-11H2,(H,19,20).
What are the key properties of 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid?
3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid has a molecular weight of 289.76 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).