3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile

C17H17NO — CID 115481441

IUPAC3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
SMILESCc1ccc(C)c(C(C)(O)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H17NO/c1-12-7-8-13(2)16(9-12)17(3,19)15-6-4-5-14(10-15)11-18/h4-10,19H,1-3H3
InChIKeyQOMCANUAOJNIHZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.43
Rot. Bonds2

About 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile

3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481441) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
PubChem CID115481441
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
SMILESCc1ccc(C)c(C(C)(O)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H17NO/c1-12-7-8-13(2)16(9-12)17(3,19)15-6-4-5-14(10-15)11-18/h4-10,19H,1-3H3
InChIKeyQOMCANUAOJNIHZ-UHFFFAOYSA-N
XLogP3.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
CID 115481315
3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile
CID 114743649
3-[1-hydroxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
CID 114724507
1-(2,3-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 62548527
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
1-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)ethanol
CID 62801838
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile (CID 115481441) is 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile is Cc1ccc(C)c(C(C)(O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is QOMCANUAOJNIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-7-8-13(2)16(9-12)17(3,19)15-6-4-5-14(10-15)11-18/h4-10,19H,1-3H3.
What are the key properties of 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile?
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).