2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile

C13H17NO2 — CID 13414638

IUPAC2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile
SMILESCc1cc(OCC#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C13H17NO2/c1-9-7-10(13(2,3)4)12(15)11(8-9)16-6-5-14/h7-8,15H,6H2,1-4H3
InChIKeyXPTMZCUEBGRBPU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.90
Rot. Bonds2

About 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile

2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile (PubChem CID 13414638) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile
PubChem CID13414638
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile
SMILESCc1cc(OCC#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C13H17NO2/c1-9-7-10(13(2,3)4)12(15)11(8-9)16-6-5-14/h7-8,15H,6H2,1-4H3
InChIKeyXPTMZCUEBGRBPU-UHFFFAOYSA-N
XLogP2.90
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propenyl Guaethol
CID 5354280
5-Hexyl-2-(2-Methylphenoxy)phenol
CID 16727110
2-(2-Cyanophenoxy)-5-Hexylphenol
CID 71464709
2-Ethoxy-5-prop-1-enylphenol
CID 60982
Phenol, 2-ethoxy-4-methyl-
CID 75715
2-(4-Ethyl-2-hydroxyphenoxy)benzonitrile
CID 126961633
5-[1-(3-Ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenol
CID 11623586
3-(3-Ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
3-(3-Ethoxy-4-methoxy-phenyl)-3-(4-methoxy-3-methyl-phenyl)-acrylonitrile
CID 69204029
3-Vanillyl propanol
CID 57164275
4-Hydroxy-3-methoxyphenylacetonitrile
CID 78220
(E)-3-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]-2-cyanoprop-2-enethioamide
CID 136130281

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile (CID 13414638) is 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile is Cc1cc(OCC#N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile?
The InChIKey is XPTMZCUEBGRBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-7-10(13(2,3)4)12(15)11(8-9)16-6-5-14/h7-8,15H,6H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile?
2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-hydroxy-5-methylphenoxy)acetonitrile is sourced from PubChem (CID 13414638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).