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

C14H21NO3 — CID 20986252

IUPAC3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
SMILESCN(C)CCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-15(2)10-3-11-18-13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,17)
InChIKeyMYRCESHSPHDRJK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.03
Rot. Bonds8

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

3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid (PubChem CID 20986252) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
PubChem CID20986252
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
SMILESCN(C)CCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-15(2)10-3-11-18-13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,17)
InChIKeyMYRCESHSPHDRJK-UHFFFAOYSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.03
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]-4-methoxyphenyl]propanoic acid
CID 22681315
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid
CID 70495811
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
2-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]acetamide
CID 83332704
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
CID 91109497
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid (CID 20986252) is 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid is CN(C)CCCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid?
The InChIKey is MYRCESHSPHDRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-15(2)10-3-11-18-13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid?
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 20986252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).