4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid

C15H23NO4 — CID 82314024

IUPAC4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
SMILESCCOc1ccc(C(O)C(C)NCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-3-20-13-8-6-12(7-9-13)15(19)11(2)16-10-4-5-14(17)18/h6-9,11,15-16,19H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyYFZQTXJNSKDMPM-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.96
Rot. Bonds9

About 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid

4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid (PubChem CID 82314024) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
PubChem CID82314024
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
SMILESCCOc1ccc(C(O)C(C)NCCCC(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-3-20-13-8-6-12(7-9-13)15(19)11(2)16-10-4-5-14(17)18/h6-9,11,15-16,19H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyYFZQTXJNSKDMPM-UHFFFAOYSA-N
XLogP1.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
2-[[1-hydroxy-1-(4-propoxyphenyl)propan-2-yl]amino]acetic acid
CID 82314103
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
2-(butylamino)-1-(4-propan-2-yloxyphenyl)propan-1-ol
CID 82314177
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
CID 82314646
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 82345083
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
4-[1-(4-methoxyphenyl)propylamino]butanoic acid
CID 54920949

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid (CID 82314024) is 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid is CCOc1ccc(C(O)C(C)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid?
The InChIKey is YFZQTXJNSKDMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-20-13-8-6-12(7-9-13)15(19)11(2)16-10-4-5-14(17)18/h6-9,11,15-16,19H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid?
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82314024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).