3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid

C12H17NO3 — CID 117095187

IUPAC3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
SMILESCNCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-13-8-9-16-11-5-2-10(3-6-11)4-7-12(14)15/h2-3,5-6,13H,4,7-9H2,1H3,(H,14,15)
InChIKeySHQLZAHXBRRIDB-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.30
Rot. Bonds7

About 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid

3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid (PubChem CID 117095187) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
PubChem CID117095187
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
SMILESCNCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-13-8-9-16-11-5-2-10(3-6-11)4-7-12(14)15/h2-3,5-6,13H,4,7-9H2,1H3,(H,14,15)
InChIKeySHQLZAHXBRRIDB-UHFFFAOYSA-N
XLogP1.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
N-[2-(methylamino)ethyl]-3-(4-propoxyphenyl)propanamide
CID 119502671
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[4-(ethylphosphanylmethoxy)phenyl]propanoic acid
CID 143338462

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid (CID 117095187) is 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid is CNCCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid?
The InChIKey is SHQLZAHXBRRIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-8-9-16-11-5-2-10(3-6-11)4-7-12(14)15/h2-3,5-6,13H,4,7-9H2,1H3,(H,14,15).
What are the key properties of 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid?
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 117095187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).