3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid

C21H27NO4 — CID 18626041

IUPAC3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(OC(C)(Cc2ccc(OCCN)cc2)C(=O)O)cc1
InChIInChI=1S/C21H27NO4/c1-15(2)17-6-10-19(11-7-17)26-21(3,20(23)24)14-16-4-8-18(9-5-16)25-13-12-22/h4-11,15H,12-14,22H2,1-3H3,(H,23,24)
InChIKeyXXYLIXLIPLQMJA-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.61
Rot. Bonds9

About 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid

3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid (PubChem CID 18626041) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
PubChem CID18626041
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
SMILESCC(C)c1ccc(OC(C)(Cc2ccc(OCCN)cc2)C(=O)O)cc1
InChIInChI=1S/C21H27NO4/c1-15(2)17-6-10-19(11-7-17)26-21(3,20(23)24)14-16-4-8-18(9-5-16)25-13-12-22/h4-11,15H,12-14,22H2,1-3H3,(H,23,24)
InChIKeyXXYLIXLIPLQMJA-UHFFFAOYSA-N
XLogP3.61
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
CID 10030159
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid
CID 10099979
3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10211024
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
2-methyl-3-(2-phenylphenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10571458
(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid
CID 175897447
2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid (CID 18626041) is 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid is CC(C)c1ccc(OC(C)(Cc2ccc(OCCN)cc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?
The InChIKey is XXYLIXLIPLQMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15(2)17-6-10-19(11-7-17)26-21(3,20(23)24)14-16-4-8-18(9-5-16)25-13-12-22/h4-11,15H,12-14,22H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid?
3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 18626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).