2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile

C14H16N2O — CID 10680869

IUPAC2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile
SMILESCC(C)(C)C(c1cccc(O)c1)C(C#N)C#N
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(11(8-15)9-16)10-5-4-6-12(17)7-10/h4-7,11,13,17H,1-3H3
InChIKeyBOGHALWOWYNNNW-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.19
Rot. Bonds2

About 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile

2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile (PubChem CID 10680869) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile
PubChem CID10680869
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile
SMILESCC(C)(C)C(c1cccc(O)c1)C(C#N)C#N
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(11(8-15)9-16)10-5-4-6-12(17)7-10/h4-7,11,13,17H,1-3H3
InChIKeyBOGHALWOWYNNNW-UHFFFAOYSA-N
XLogP3.19
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroxy-3-(3-hydroxyphenyl)propanenitrile
CID 171869668
3-[(1R)-1-amino-2,2-dimethylpropyl]phenol;hydrochloride
CID 171245723
3-fluoro-2-(3-hydroxyphenyl)propanenitrile
CID 131606676
3-[1-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]sulfanyl-2,2-dimethylpropyl]phenol
CID 141194592
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
benzene-1,3-diol;2,2-dimethylpropanedinitrile
CID 174749885
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
2-(diethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 43802702
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
CID 9179426
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile?
The IUPAC name of 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile (CID 10680869) is 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile.
What is the SMILES notation for 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile?
The canonical SMILES for 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile is CC(C)(C)C(c1cccc(O)c1)C(C#N)C#N.
What is the InChIKey of 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile?
The InChIKey is BOGHALWOWYNNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)13(11(8-15)9-16)10-5-4-6-12(17)7-10/h4-7,11,13,17H,1-3H3.
What are the key properties of 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile?
2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile has a molecular weight of 228.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile is sourced from PubChem (CID 10680869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).