4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile

C17H17NO — CID 115481593

IUPAC4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
SMILESCC(O)(CCc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17NO/c1-17(19,12-11-14-5-3-2-4-6-14)16-9-7-15(13-18)8-10-16/h2-10,19H,11-12H2,1H3
InChIKeyZCEASWVYVLZONF-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.40
Rot. Bonds4

About 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile

4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile (PubChem CID 115481593) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
PubChem CID115481593
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
SMILESCC(O)(CCc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17NO/c1-17(19,12-11-14-5-3-2-4-6-14)16-9-7-15(13-18)8-10-16/h2-10,19H,11-12H2,1H3
InChIKeyZCEASWVYVLZONF-UHFFFAOYSA-N
XLogP3.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
CID 115481604
4-(2-hydroxy-4-thiophen-3-ylbutan-2-yl)benzonitrile
CID 113318966
2-(4-fluorophenyl)-4-phenylbutan-2-ol
CID 54919518
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
CID 117048107
(2R)-4-(4-aminophenyl)-2-phenylbutan-2-ol
CID 175022996
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
4-(8-phenyloctyl)benzonitrile
CID 21257462
methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate
CID 90936445
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile?
The IUPAC name of 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile (CID 115481593) is 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile is CC(O)(CCc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile?
The InChIKey is ZCEASWVYVLZONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-17(19,12-11-14-5-3-2-4-6-14)16-9-7-15(13-18)8-10-16/h2-10,19H,11-12H2,1H3.
What are the key properties of 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile?
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile is sourced from PubChem (CID 115481593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).