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

C18H21NO3 — CID 83951463

IUPAC2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc(CC(C(=O)O)c2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO3/c1-2-10-22-16-5-3-4-13(11-16)12-17(18(20)21)14-6-8-15(19)9-7-14/h3-9,11,17H,2,10,12,19H2,1H3,(H,20,21)
InChIKeyLLBANETYHNJOMC-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.47
Rot. Bonds7

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

2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid (PubChem CID 83951463) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
PubChem CID83951463
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc(CC(C(=O)O)c2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO3/c1-2-10-22-16-5-3-4-13(11-16)12-17(18(20)21)14-6-8-15(19)9-7-14/h3-9,11,17H,2,10,12,19H2,1H3,(H,20,21)
InChIKeyLLBANETYHNJOMC-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-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
(2R)-2-(4-aminophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 124549291
2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953697
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
2-(3-propoxyphenyl)butanoic acid
CID 54432962
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid (CID 83951463) is 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid is CCCOc1cccc(CC(C(=O)O)c2ccc(N)cc2)c1.
What is the InChIKey of 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid?
The InChIKey is LLBANETYHNJOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-10-22-16-5-3-4-13(11-16)12-17(18(20)21)14-6-8-15(19)9-7-14/h3-9,11,17H,2,10,12,19H2,1H3,(H,20,21).
What are the key properties of 2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid?
2-(4-aminophenyl)-3-(3-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-(3-propoxyphenyl)propanoic acid is sourced from PubChem (CID 83951463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).