3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid

C20H25NO3 — CID 22680332

IUPAC3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
SMILESCN(C)CCCOc1cccc(CC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C20H25NO3/c1-21(2)12-7-13-24-18-11-6-8-16(14-18)15-19(20(22)23)17-9-4-3-5-10-17/h3-6,8-11,14,19H,7,12-13,15H2,1-2H3,(H,22,23)
InChIKeyFJXBDRYRJWZDCS-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.43
Rot. Bonds9

About 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid

3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid (PubChem CID 22680332) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
PubChem CID22680332
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
SMILESCN(C)CCCOc1cccc(CC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C20H25NO3/c1-21(2)12-7-13-24-18-11-6-8-16(14-18)15-19(20(22)23)17-9-4-3-5-10-17/h3-6,8-11,14,19H,7,12-13,15H2,1-2H3,(H,22,23)
InChIKeyFJXBDRYRJWZDCS-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-[3-[3-(dimethylamino)propoxy]phenyl]-N-hydroxy-2-phenylacetamide
CID 25155089
1-[3-[3-(dimethylamino)propoxy]phenyl]ethanol
CID 112508038
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid (CID 22680332) is 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid is CN(C)CCCOc1cccc(CC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid?
The InChIKey is FJXBDRYRJWZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-21(2)12-7-13-24-18-11-6-8-16(14-18)15-19(20(22)23)17-9-4-3-5-10-17/h3-6,8-11,14,19H,7,12-13,15H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid?
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 22680332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).