3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid

C12H17NO3 — CID 117319605

IUPAC3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
SMILESCOc1ccc(N(C)C)c(CCC(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-13(2)11-6-5-10(16-3)8-9(11)4-7-12(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyUBDOQCOLXMGAJD-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.78
Rot. Bonds5

About 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid

3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid (PubChem CID 117319605) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
PubChem CID117319605
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
SMILESCOc1ccc(N(C)C)c(CCC(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-13(2)11-6-5-10(16-3)8-9(11)4-7-12(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyUBDOQCOLXMGAJD-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
2-[2-(dimethylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 16775359
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
3-(2-iodo-5-methoxyphenyl)-N,N-dimethylpropanamide
CID 14025499
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid (CID 117319605) is 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid is COc1ccc(N(C)C)c(CCC(=O)O)c1.
What is the InChIKey of 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid?
The InChIKey is UBDOQCOLXMGAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(2)11-6-5-10(16-3)8-9(11)4-7-12(14)15/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid?
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117319605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).