3-[1-(4-methoxyphenyl)ethyl]benzonitrile

C16H15NO — CID 173090876

IUPAC3-[1-(4-methoxyphenyl)ethyl]benzonitrile
SMILESCOc1ccc(C(C)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO/c1-12(14-6-8-16(18-2)9-7-14)15-5-3-4-13(10-15)11-17/h3-10,12H,1-2H3
InChIKeyRERVRZQRSKVMHJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.72
Rot. Bonds3

About 3-[1-(4-methoxyphenyl)ethyl]benzonitrile

3-[1-(4-methoxyphenyl)ethyl]benzonitrile (PubChem CID 173090876) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethyl]benzonitrile
PubChem CID173090876
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-[1-(4-methoxyphenyl)ethyl]benzonitrile
SMILESCOc1ccc(C(C)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO/c1-12(14-6-8-16(18-2)9-7-14)15-5-3-4-13(10-15)11-17/h3-10,12H,1-2H3
InChIKeyRERVRZQRSKVMHJ-UHFFFAOYSA-N
XLogP3.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
4-methoxy(13C)benzonitrile
CID 175991125
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
3-(3-methoxyphenyl)benzonitrile
CID 4189594
2-(3-cyanophenoxy)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 51286906

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)ethyl]benzonitrile?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethyl]benzonitrile (CID 173090876) is 3-[1-(4-methoxyphenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethyl]benzonitrile is COc1ccc(C(C)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethyl]benzonitrile?
The InChIKey is RERVRZQRSKVMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-12(14-6-8-16(18-2)9-7-14)15-5-3-4-13(10-15)11-17/h3-10,12H,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)ethyl]benzonitrile?
3-[1-(4-methoxyphenyl)ethyl]benzonitrile has a molecular weight of 237.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethyl]benzonitrile is sourced from PubChem (CID 173090876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).