2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile

C18H24N2O — CID 21351406

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
SMILESCC(C)(C)c1cc(CC(C#N)C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h8-9,13,21H,7H2,1-6H3
InChIKeySSJFBOPXDKQBGH-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.19
Rot. Bonds2

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile (PubChem CID 21351406) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
PubChem CID21351406
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
SMILESCC(C)(C)c1cc(CC(C#N)C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H24N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h8-9,13,21H,7H2,1-6H3
InChIKeySSJFBOPXDKQBGH-UHFFFAOYSA-N
XLogP4.19
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 143270223
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
CID 87364656
CID 87364656
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile (CID 21351406) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile is CC(C)(C)c1cc(CC(C#N)C#N)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile?
The InChIKey is SSJFBOPXDKQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h8-9,13,21H,7H2,1-6H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile has a molecular weight of 284.40 g/mol, XLogP of 4.19, 2 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-4-hydroxyphenyl)methyl]propanedinitrile is sourced from PubChem (CID 21351406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).