2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile

C17H22N2O — CID 13414640

IUPAC2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
SMILESCC(C)(C)c1cc(C(C#N)C#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H22N2O/c1-16(2,3)12-7-13(11(9-18)10-19)15(20)14(8-12)17(4,5)6/h7-8,11,20H,1-6H3
InChIKeyXISRDGKGZIJKIV-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.12
Rot. Bonds1

About 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile

2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile (PubChem CID 13414640) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
PubChem CID13414640
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
SMILESCC(C)(C)c1cc(C(C#N)C#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H22N2O/c1-16(2,3)12-7-13(11(9-18)10-19)15(20)14(8-12)17(4,5)6/h7-8,11,20H,1-6H3
InChIKeyXISRDGKGZIJKIV-UHFFFAOYSA-N
XLogP4.12
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2,4-ditert-butyl-6-(2,2-dimethyl-1-nitrosopropyl)phenol
CID 57037520
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
2-[(2-bromophenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 177499122
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile?
The IUPAC name of 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile (CID 13414640) is 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile.
What is the SMILES notation for 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile?
The canonical SMILES for 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile is CC(C)(C)c1cc(C(C#N)C#N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile?
The InChIKey is XISRDGKGZIJKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-16(2,3)12-7-13(11(9-18)10-19)15(20)14(8-12)17(4,5)6/h7-8,11,20H,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile?
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile has a molecular weight of 270.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile is sourced from PubChem (CID 13414640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).