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

C19H23NO4 — CID 83953929

IUPAC2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
SMILESCCCOc1cc(CC(C(=O)O)c2ccc(N)cc2)ccc1OC
InChIInChI=1S/C19H23NO4/c1-3-10-24-18-12-13(4-9-17(18)23-2)11-16(19(21)22)14-5-7-15(20)8-6-14/h4-9,12,16H,3,10-11,20H2,1-2H3,(H,21,22)
InChIKeyQJYHURBGXFFXCR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.48
Rot. Bonds8

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

2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid (PubChem CID 83953929) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
PubChem CID83953929
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
SMILESCCCOc1cc(CC(C(=O)O)c2ccc(N)cc2)ccc1OC
InChIInChI=1S/C19H23NO4/c1-3-10-24-18-12-13(4-9-17(18)23-2)11-16(19(21)22)14-5-7-15(20)8-6-14/h4-9,12,16H,3,10-11,20H2,1-2H3,(H,21,22)
InChIKeyQJYHURBGXFFXCR-UHFFFAOYSA-N
XLogP3.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
2-(4-aminophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanoic acid
CID 83952018
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid (CID 83953929) is 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid is CCCOc1cc(CC(C(=O)O)c2ccc(N)cc2)ccc1OC.
What is the InChIKey of 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid?
The InChIKey is QJYHURBGXFFXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-10-24-18-12-13(4-9-17(18)23-2)11-16(19(21)22)14-5-7-15(20)8-6-14/h4-9,12,16H,3,10-11,20H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid?
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid is sourced from PubChem (CID 83953929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).