2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C20H25NO4 — CID 24812040

IUPAC2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H25NO4/c1-20(2,19(23)24)25-17-10-8-15(9-11-17)12-13-21-14-18(22)16-6-4-3-5-7-16/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,24)
InChIKeyYVMCTMBAWCBDJV-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.79
Rot. Bonds9

About 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24812040) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID24812040
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H25NO4/c1-20(2,19(23)24)25-17-10-8-15(9-11-17)12-13-21-14-18(22)16-6-4-3-5-7-16/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,24)
InChIKeyYVMCTMBAWCBDJV-UHFFFAOYSA-N
XLogP2.79
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 24812040) is 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCNCC(O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YVMCTMBAWCBDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,19(23)24)25-17-10-8-15(9-11-17)12-13-21-14-18(22)16-6-4-3-5-7-16/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 343.42 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24812040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).