2-(2-aminoethoxy)-4-phenylbutanoic acid

C12H17NO3 — CID 82352626

IUPAC2-(2-aminoethoxy)-4-phenylbutanoic acid
SMILESNCCOC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO3/c13-8-9-16-11(12(14)15)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)
InChIKeyXTHXGAPFYQFFME-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.05
Rot. Bonds7

About 2-(2-aminoethoxy)-4-phenylbutanoic acid

2-(2-aminoethoxy)-4-phenylbutanoic acid (PubChem CID 82352626) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2-aminoethoxy)-4-phenylbutanoic acid
PubChem CID82352626
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(2-aminoethoxy)-4-phenylbutanoic acid
SMILESNCCOC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO3/c13-8-9-16-11(12(14)15)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)
InChIKeyXTHXGAPFYQFFME-UHFFFAOYSA-N
XLogP1.05
TPSA72.55 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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminoethoxy)ethoxy]-4-(4-methylphenyl)butanoic acid
CID 82352836
(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide
CID 170845496
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(2S)-2-(2-aminoethoxy)-3-(1H-indol-3-yl)propanoic acid
CID 167001010
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
5-[1-carboxy-3-(4-phenylphenyl)propoxy]pent-3-enoic acid
CID 54262561
2-(2-phenylethyl)propanedioate
CID 21465102
2-(2-phenylethyl)propanediamide
CID 66660020
2-methyl-4-phenylbutanoic acid
CID 66896591
2-(2-benzoylphenoxy)-4-phenylbutanoic acid
CID 59214948

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-4-phenylbutanoic acid?
The IUPAC name of 2-(2-aminoethoxy)-4-phenylbutanoic acid (CID 82352626) is 2-(2-aminoethoxy)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(2-aminoethoxy)-4-phenylbutanoic acid?
The canonical SMILES for 2-(2-aminoethoxy)-4-phenylbutanoic acid is NCCOC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-aminoethoxy)-4-phenylbutanoic acid?
The InChIKey is XTHXGAPFYQFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c13-8-9-16-11(12(14)15)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15).
What are the key properties of 2-(2-aminoethoxy)-4-phenylbutanoic acid?
2-(2-aminoethoxy)-4-phenylbutanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-4-phenylbutanoic acid is sourced from PubChem (CID 82352626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).