4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile

C18H19NO2 — CID 115481663

IUPAC4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile
SMILESCC(C)Oc1cccc(C(C)(O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H19NO2/c1-13(2)21-17-6-4-5-16(11-17)18(3,20)15-9-7-14(12-19)8-10-15/h4-11,13,20H,1-3H3
InChIKeyXIVNLCXISMAYDK-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.60
Rot. Bonds4

About 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile

4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile (PubChem CID 115481663) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile
PubChem CID115481663
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile
SMILESCC(C)Oc1cccc(C(C)(O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H19NO2/c1-13(2)21-17-6-4-5-16(11-17)18(3,20)15-9-7-14(12-19)8-10-15/h4-11,13,20H,1-3H3
InChIKeyXIVNLCXISMAYDK-UHFFFAOYSA-N
XLogP3.60
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 62795392
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
(2S)-2-(3-propan-2-yloxyphenyl)pentan-2-ol
CID 97048457
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716
1-cyclohexyl-1-(3-propan-2-yloxyphenyl)ethanol
CID 114794965
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503
2,2-difluoro-2-(3-propan-2-yloxyphenyl)acetaldehyde
CID 105467397
methyl 4-[1-hydroxy-1-(3-methoxyphenyl)ethyl]benzoate
CID 22408189
benzene-1,3-diol;3-propan-2-yloxyphenol
CID 159090607
2-(3-cyanophenoxy)-N-(2-hydroxy-2-phenylpropyl)propanamide
CID 111334999
1-(3-ethoxyphenyl)-1-phenylethanol
CID 58452058
4-[1-(1-benzofuran-2-yl)-1-hydroxyethyl]benzonitrile
CID 114724519

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile (CID 115481663) is 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile is CC(C)Oc1cccc(C(C)(O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile?
The InChIKey is XIVNLCXISMAYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13(2)21-17-6-4-5-16(11-17)18(3,20)15-9-7-14(12-19)8-10-15/h4-11,13,20H,1-3H3.
What are the key properties of 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile?
4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile is sourced from PubChem (CID 115481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).