3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile

C16H15NO2 — CID 115481188

IUPAC3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
SMILESCOc1ccccc1CC(O)c1cccc(C#N)c1
InChIInChI=1S/C16H15NO2/c1-19-16-8-3-2-6-14(16)10-15(18)13-7-4-5-12(9-13)11-17/h2-9,15,18H,10H2,1H3
InChIKeyXMOAKWRKUUUTBY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.84
Rot. Bonds4

About 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile

3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile (PubChem CID 115481188) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
PubChem CID115481188
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
SMILESCOc1ccccc1CC(O)c1cccc(C#N)c1
InChIInChI=1S/C16H15NO2/c1-19-16-8-3-2-6-14(16)10-15(18)13-7-4-5-12(9-13)11-17/h2-9,15,18H,10H2,1H3
InChIKeyXMOAKWRKUUUTBY-UHFFFAOYSA-N
XLogP2.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanol
CID 63018829
3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
CID 82141934
1-(3,4-difluorophenyl)-2-(2-methoxyphenyl)ethanol
CID 61089068
3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481111
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
1-(3,5-dichlorophenyl)-2-(2-methoxyphenyl)ethanol
CID 63016213
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
1-(3-chloro-4-methylphenyl)-2-(2-methoxyphenyl)ethanol
CID 55162570
1-[4-(difluoromethyl)phenyl]-2-(2-methoxyphenyl)ethanol
CID 115524903
1-(4-ethylphenyl)-2-(2-methoxyphenyl)ethanol
CID 61088305
1-(4-tert-butylphenyl)-2-(2-methoxyphenyl)ethanol
CID 61089438

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile (CID 115481188) is 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile is COc1ccccc1CC(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile?
The InChIKey is XMOAKWRKUUUTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-16-8-3-2-6-14(16)10-15(18)13-7-4-5-12(9-13)11-17/h2-9,15,18H,10H2,1H3.
What are the key properties of 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile?
3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile is sourced from PubChem (CID 115481188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).