4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile

C17H17NO2 — CID 115480983

IUPAC4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile
SMILESCC(C)Oc1ccccc1C(O)c1ccc(C#N)cc1
InChIInChI=1S/C17H17NO2/c1-12(2)20-16-6-4-3-5-15(16)17(19)14-9-7-13(11-18)8-10-14/h3-10,12,17,19H,1-2H3
InChIKeyCKJQWUKQVLSWPO-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.43
Rot. Bonds4

About 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile

4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile (PubChem CID 115480983) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile
PubChem CID115480983
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile
SMILESCC(C)Oc1ccccc1C(O)c1ccc(C#N)cc1
InChIInChI=1S/C17H17NO2/c1-12(2)20-16-6-4-3-5-15(16)17(19)14-9-7-13(11-18)8-10-14/h3-10,12,17,19H,1-2H3
InChIKeyCKJQWUKQVLSWPO-UHFFFAOYSA-N
XLogP3.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dibromophenyl)-(2-propan-2-yloxyphenyl)methanol
CID 107978570
[3-(difluoromethyl)phenyl]-(2-propan-2-yloxyphenyl)methanol
CID 115527689
(4-chloro-3-methylphenyl)-(2-propan-2-yloxyphenyl)methanol
CID 115823780
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
(3-iodophenyl)-(2-propan-2-yloxyphenyl)methanol
CID 115823656
4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
CID 129388238
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
1-(2-propan-2-yloxyphenyl)propane-1,2-diol
CID 103452569
4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile
CID 67435807
(2-propan-2-yloxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115823724
(2-methylpyrimidin-4-yl)-(2-propan-2-yloxyphenyl)methanol
CID 115527943
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile?
The IUPAC name of 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile (CID 115480983) is 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile is CC(C)Oc1ccccc1C(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile?
The InChIKey is CKJQWUKQVLSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(2)20-16-6-4-3-5-15(16)17(19)14-9-7-13(11-18)8-10-14/h3-10,12,17,19H,1-2H3.
What are the key properties of 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile?
4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile is sourced from PubChem (CID 115480983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).