3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid

C15H23NO4 — CID 22681315

IUPAC3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1OCCCN(C)C
InChIInChI=1S/C15H23NO4/c1-16(2)9-4-10-20-14-11-12(6-8-15(17)18)5-7-13(14)19-3/h5,7,11H,4,6,8-10H2,1-3H3,(H,17,18)
InChIKeyCEYNLNFRRPVYHR-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.04
Rot. Bonds9

About 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid

3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid (PubChem CID 22681315) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
PubChem CID22681315
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1OCCCN(C)C
InChIInChI=1S/C15H23NO4/c1-16(2)9-4-10-20-14-11-12(6-8-15(17)18)5-7-13(14)19-3/h5,7,11H,4,6,8-10H2,1-3H3,(H,17,18)
InChIKeyCEYNLNFRRPVYHR-UHFFFAOYSA-N
XLogP2.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
CID 22687920
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
CID 20985106
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid (CID 22681315) is 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1OCCCN(C)C.
What is the InChIKey of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid?
The InChIKey is CEYNLNFRRPVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-16(2)9-4-10-20-14-11-12(6-8-15(17)18)5-7-13(14)19-3/h5,7,11H,4,6,8-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid?
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 22681315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).