2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid

C18H21NO3 — CID 83954423

IUPAC2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
SMILESCCCOc1ccccc1CC(C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C18H21NO3/c1-2-11-22-17-6-4-3-5-14(17)12-16(18(20)21)13-7-9-15(19)10-8-13/h3-10,16H,2,11-12,19H2,1H3,(H,20,21)
InChIKeyVFOUEDVEOQPXAR-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid

2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid (PubChem CID 83954423) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
PubChem CID83954423
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
SMILESCCCOc1ccccc1CC(C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C18H21NO3/c1-2-11-22-17-6-4-3-5-14(17)12-16(18(20)21)13-7-9-15(19)10-8-13/h3-10,16H,2,11-12,19H2,1H3,(H,20,21)
InChIKeyVFOUEDVEOQPXAR-UHFFFAOYSA-N
XLogP3.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-3-(2-methoxyphenyl)propanoic acid
CID 82026703
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
3-(2-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 82160468
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
CID 83954603
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
3-(5-chloro-2-propoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 83953981
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
2-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 20985305

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid (CID 83954423) is 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid is CCCOc1ccccc1CC(C(=O)O)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid?
The InChIKey is VFOUEDVEOQPXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-11-22-17-6-4-3-5-14(17)12-16(18(20)21)13-7-9-15(19)10-8-13/h3-10,16H,2,11-12,19H2,1H3,(H,20,21).
What are the key properties of 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid?
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid is sourced from PubChem (CID 83954423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).