3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile

C17H17NO2 — CID 115481149

IUPAC3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
SMILESCOc1ccc(CCC(O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H17NO2/c1-20-16-8-5-13(6-9-16)7-10-17(19)15-4-2-3-14(11-15)12-18/h2-6,8-9,11,17,19H,7,10H2,1H3
InChIKeyUQZIRROXUUPBNY-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.23
Rot. Bonds5

About 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile

3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile (PubChem CID 115481149) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
PubChem CID115481149
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
SMILESCOc1ccc(CCC(O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H17NO2/c1-20-16-8-5-13(6-9-16)7-10-17(19)15-4-2-3-14(11-15)12-18/h2-6,8-9,11,17,19H,7,10H2,1H3
InChIKeyUQZIRROXUUPBNY-UHFFFAOYSA-N
XLogP3.23
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-iodophenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 115803162
3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
CID 115481188
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 12648153
1-(6-methoxynaphthalen-2-yl)-3-(4-methylphenyl)propan-1-ol
CID 102441860
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 61089071
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
1-(4-chloro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 115818086
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
1-(4-bromo-3-fluorophenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 81436909
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile (CID 115481149) is 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile is COc1ccc(CCC(O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile?
The InChIKey is UQZIRROXUUPBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-16-8-5-13(6-9-16)7-10-17(19)15-4-2-3-14(11-15)12-18/h2-6,8-9,11,17,19H,7,10H2,1H3.
What are the key properties of 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile?
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile is sourced from PubChem (CID 115481149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).