2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile

C20H24N2O3 — CID 21325152

IUPAC2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile
SMILESCC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(CC#N)c1
InChIInChI=1S/C20H24N2O3/c1-20(2,12-14-3-6-17(23)7-4-14)22-13-19(25)15-5-8-18(24)16(11-15)9-10-21/h3-8,11,19,22-25H,9,12-13H2,1-2H3
InChIKeyPPTIXGLIEJSFPT-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.81
Rot. Bonds7

About 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile

2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile (PubChem CID 21325152) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile
PubChem CID21325152
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile
SMILESCC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(CC#N)c1
InChIInChI=1S/C20H24N2O3/c1-20(2,12-14-3-6-17(23)7-4-14)22-13-19(25)15-5-8-18(24)16(11-15)9-10-21/h3-8,11,19,22-25H,9,12-13H2,1-2H3
InChIKeyPPTIXGLIEJSFPT-UHFFFAOYSA-N
XLogP2.81
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-hydroxy-5-[1-hydroxy-2-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile
CID 21325148
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
4-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-2-methylsulfinylphenol
CID 13372399
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
CID 11662930
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 69027070
N-[2-hydroxy-5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]phenyl]-N-methylmethanesulfonamide
CID 70497948
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11284837

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile (CID 21325152) is 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile is CC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(CC#N)c1.
What is the InChIKey of 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile?
The InChIKey is PPTIXGLIEJSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2,12-14-3-6-17(23)7-4-14)22-13-19(25)15-5-8-18(24)16(11-15)9-10-21/h3-8,11,19,22-25H,9,12-13H2,1-2H3.
What are the key properties of 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile?
2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile has a molecular weight of 340.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]acetonitrile is sourced from PubChem (CID 21325152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).