4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile

C13H17NO2 — CID 115481716

IUPAC4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
SMILESCC(C)OCC(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H17NO2/c1-10(2)16-9-13(3,15)12-6-4-11(8-14)5-7-12/h4-7,10,15H,9H2,1-3H3
InChIKeyLOJQDYWYCLAOSN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.19
Rot. Bonds4

About 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile

4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile (PubChem CID 115481716) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
PubChem CID115481716
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
SMILESCC(C)OCC(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H17NO2/c1-10(2)16-9-13(3,15)12-6-4-11(8-14)5-7-12/h4-7,10,15H,9H2,1-3H3
InChIKeyLOJQDYWYCLAOSN-UHFFFAOYSA-N
XLogP2.19
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
CID 115481635
4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile
CID 115481663
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
CID 115481604
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
CID 113318956
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(1,1-difluoroethyl)benzonitrile
CID 67181521

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile?
The IUPAC name of 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile (CID 115481716) is 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile is CC(C)OCC(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile?
The InChIKey is LOJQDYWYCLAOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)16-9-13(3,15)12-6-4-11(8-14)5-7-12/h4-7,10,15H,9H2,1-3H3.
What are the key properties of 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile?
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile is sourced from PubChem (CID 115481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).