[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate

C21H27NO5 — CID 54120830

IUPAC[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate
SMILESCC(C)(C)NCC(O)c1ccc(O)c(COC(=O)COc2ccccc2)c1
InChIInChI=1S/C21H27NO5/c1-21(2,3)22-12-19(24)15-9-10-18(23)16(11-15)13-27-20(25)14-26-17-7-5-4-6-8-17/h4-11,19,22-24H,12-14H2,1-3H3
InChIKeyNNONXKKKQMJCHJ-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.94
Rot. Bonds8

About [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate (PubChem CID 54120830) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate
PubChem CID54120830
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate
SMILESCC(C)(C)NCC(O)c1ccc(O)c(COC(=O)COc2ccccc2)c1
InChIInChI=1S/C21H27NO5/c1-21(2,3)22-12-19(24)15-9-10-18(23)16(11-15)13-27-20(25)14-26-17-7-5-4-6-8-17/h4-11,19,22-24H,12-14H2,1-3H3
InChIKeyNNONXKKKQMJCHJ-UHFFFAOYSA-N
XLogP2.94
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 2-phenoxyacetate
CID 88755908
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
2-(tert-butylamino)-1-(3-ethoxyphenyl)ethanol
CID 62772976
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
CID 153349668
CID 153349668
bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
CID 127256212

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate?
The IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate (CID 54120830) is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate.
What is the SMILES notation for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate?
The canonical SMILES for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate is CC(C)(C)NCC(O)c1ccc(O)c(COC(=O)COc2ccccc2)c1.
What is the InChIKey of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate?
The InChIKey is NNONXKKKQMJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-21(2,3)22-12-19(24)15-9-10-18(23)16(11-15)13-27-20(25)14-26-17-7-5-4-6-8-17/h4-11,19,22-24H,12-14H2,1-3H3.
What are the key properties of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate?
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate has a molecular weight of 373.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate is sourced from PubChem (CID 54120830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).