3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile

C14H19NO — CID 70814826

IUPAC3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
SMILESCOc1cc(CCC#N)ccc1CC(C)C
InChIInChI=1S/C14H19NO/c1-11(2)9-13-7-6-12(5-4-8-15)10-14(13)16-3/h6-7,10-11H,4-5,9H2,1-3H3
InChIKeyGTIOMEONNZLQRE-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.35
Rot. Bonds5

About 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile

3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile (PubChem CID 70814826) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
PubChem CID70814826
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
SMILESCOc1cc(CCC#N)ccc1CC(C)C
InChIInChI=1S/C14H19NO/c1-11(2)9-13-7-6-12(5-4-8-15)10-14(13)16-3/h6-7,10-11H,4-5,9H2,1-3H3
InChIKeyGTIOMEONNZLQRE-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile 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

2-methoxy-1,4-bis(2-methylpropyl)benzene
CID 91036364
3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile
CID 22565253
2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
CID 54516875
2-methoxy-4-(2-methylpropyl)-1-propylbenzene
CID 90998331
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
1-[2-methoxy-4-(3-phenylpropyl)phenyl]propan-2-amine
CID 10802941
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
CID 84773588
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile?
The IUPAC name of 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile (CID 70814826) is 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile?
The canonical SMILES for 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile is COc1cc(CCC#N)ccc1CC(C)C.
What is the InChIKey of 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile?
The InChIKey is GTIOMEONNZLQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(2)9-13-7-6-12(5-4-8-15)10-14(13)16-3/h6-7,10-11H,4-5,9H2,1-3H3.
What are the key properties of 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile?
3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile is sourced from PubChem (CID 70814826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).