3-[(4-methoxyphenyl)methyl]benzonitrile

C15H13NO — CID 126697146

IUPAC3-[(4-methoxyphenyl)methyl]benzonitrile
SMILESCOc1ccc(Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C15H13NO/c1-17-15-7-5-12(6-8-15)9-13-3-2-4-14(10-13)11-16/h2-8,10H,9H2,1H3
InChIKeySTZPMEKKBCBSMR-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.16
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]benzonitrile

3-[(4-methoxyphenyl)methyl]benzonitrile (PubChem CID 126697146) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]benzonitrile
PubChem CID126697146
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name3-[(4-methoxyphenyl)methyl]benzonitrile
SMILESCOc1ccc(Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C15H13NO/c1-17-15-7-5-12(6-8-15)9-13-3-2-4-14(10-13)11-16/h2-8,10H,9H2,1H3
InChIKeySTZPMEKKBCBSMR-UHFFFAOYSA-N
XLogP3.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-methoxyphenyl)methyl]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

3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
CID 174900088
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
3-(triphenylen-2-ylmethyl)benzonitrile
CID 153329231
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile
CID 154278635
2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8964627
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
4-methoxy(13C)benzonitrile
CID 175991125

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]benzonitrile?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]benzonitrile (CID 126697146) is 3-[(4-methoxyphenyl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]benzonitrile is COc1ccc(Cc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]benzonitrile?
The InChIKey is STZPMEKKBCBSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-17-15-7-5-12(6-8-15)9-13-3-2-4-14(10-13)11-16/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]benzonitrile?
3-[(4-methoxyphenyl)methyl]benzonitrile has a molecular weight of 223.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]benzonitrile is sourced from PubChem (CID 126697146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).