3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile

C18H19NO — CID 116542774

IUPAC3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
SMILESCCCc1cccc(C(C)(O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H19NO/c1-3-6-14-7-4-9-16(11-14)18(2,20)17-10-5-8-15(12-17)13-19/h4-5,7-12,20H,3,6H2,1-2H3
InChIKeyFSHDWWLLMBXEPB-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.77
Rot. Bonds4

About 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile

3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile (PubChem CID 116542774) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
PubChem CID116542774
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
SMILESCCCc1cccc(C(C)(O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H19NO/c1-3-6-14-7-4-9-16(11-14)18(2,20)17-10-5-8-15(12-17)13-19/h4-5,7-12,20H,3,6H2,1-2H3
InChIKeyFSHDWWLLMBXEPB-UHFFFAOYSA-N
XLogP3.77
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propylbenzonitrile
CID 18415311
1-(3,5-dimethylphenyl)-1-(3-propylphenyl)ethanol
CID 116542790
1-(4-fluorophenyl)-1-(3-propylphenyl)ethanol
CID 116542276
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-(3-propylphenyl)pentan-3-ol
CID 116542305
1-(2-chlorophenyl)-1-(3-propylphenyl)ethanol
CID 116542288
3-[1-hydroxy-1-(2-propylpyrazol-3-yl)ethyl]benzonitrile
CID 115481322
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
1-(3-methylthiophen-2-yl)-1-(3-propylphenyl)ethanol
CID 116542561
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
1,1,1,3,3,3-hexafluoro-2-(3-propylphenyl)propan-2-ol
CID 20728974

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile (CID 116542774) is 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile is CCCc1cccc(C(C)(O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile?
The InChIKey is FSHDWWLLMBXEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-6-14-7-4-9-16(11-14)18(2,20)17-10-5-8-15(12-17)13-19/h4-5,7-12,20H,3,6H2,1-2H3.
What are the key properties of 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile?
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 116542774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).