2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile

C18H16N2O — CID 90479965

IUPAC2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile
SMILESN#Cc1ccccc1C(C#N)C(CCO)c1ccccc1
InChIInChI=1S/C18H16N2O/c19-12-15-8-4-5-9-16(15)18(13-20)17(10-11-21)14-6-2-1-3-7-14/h1-9,17-18,21H,10-11H2
InChIKeyULKLPUCPDXPIMJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.33
Rot. Bonds5

About 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile

2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile (PubChem CID 90479965) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile.

Molecular Properties

Compound Name2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile
PubChem CID90479965
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile
SMILESN#Cc1ccccc1C(C#N)C(CCO)c1ccccc1
InChIInChI=1S/C18H16N2O/c19-12-15-8-4-5-9-16(15)18(13-20)17(10-11-21)14-6-2-1-3-7-14/h1-9,17-18,21H,10-11H2
InChIKeyULKLPUCPDXPIMJ-UHFFFAOYSA-N
XLogP3.33
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[bromo(phenyl)methyl]benzonitrile
CID 13244726
(2S,3R)-3-(2-chlorothiophen-3-yl)-5-hydroxy-2-phenylpentanenitrile
CID 125492420
(2R,3R)-2,3-diphenylpentane-1,5-diol
CID 102125969
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
CID 171221617
(2R,3R)-3-(5-fluorothiophen-2-yl)-5-hydroxy-2-phenylpentanenitrile
CID 125488716
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
(2R,3R)-5-hydroxy-3-(6-methoxy-2-pyridinyl)-2-phenylpentanenitrile
CID 125488374
(2S,3S)-3-(6-fluoro-2-pyridinyl)-5-hydroxy-2-phenylpentanenitrile
CID 125488082
2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472
(2R,3R)-3-(5-chloro-2-pyridinyl)-5-hydroxy-2-phenylpentanenitrile
CID 125488231
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile?
The IUPAC name of 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile (CID 90479965) is 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile.
What is the SMILES notation for 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile?
The canonical SMILES for 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile is N#Cc1ccccc1C(C#N)C(CCO)c1ccccc1.
What is the InChIKey of 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile?
The InChIKey is ULKLPUCPDXPIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-15-8-4-5-9-16(15)18(13-20)17(10-11-21)14-6-2-1-3-7-14/h1-9,17-18,21H,10-11H2.
What are the key properties of 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile?
2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile is sourced from PubChem (CID 90479965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).