3-(3,5-dimethylphenyl)propanenitrile;ethane

C13H19N — CID 143620774

IUPAC3-(3,5-dimethylphenyl)propanenitrile;ethane
SMILESCC.Cc1cc(C)cc(CCC#N)c1
InChIInChI=1S/C11H13N.C2H6/c1-9-6-10(2)8-11(7-9)4-3-5-12;1-2/h6-8H,3-4H2,1-2H3;1-2H3
InChIKeyXDGDBACYHDUPFI-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.79
Rot. Bonds2

About 3-(3,5-dimethylphenyl)propanenitrile;ethane

3-(3,5-dimethylphenyl)propanenitrile;ethane (PubChem CID 143620774) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)propanenitrile;ethane.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)propanenitrile;ethane
PubChem CID143620774
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-(3,5-dimethylphenyl)propanenitrile;ethane
SMILESCC.Cc1cc(C)cc(CCC#N)c1
InChIInChI=1S/C11H13N.C2H6/c1-9-6-10(2)8-11(7-9)4-3-5-12;1-2/h6-8H,3-4H2,1-2H3;1-2H3
InChIKeyXDGDBACYHDUPFI-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3,5-dimethylphenyl)propanenitrile;ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)propanenitrile;ethane?
The IUPAC name of 3-(3,5-dimethylphenyl)propanenitrile;ethane (CID 143620774) is 3-(3,5-dimethylphenyl)propanenitrile;ethane.
What is the SMILES notation for 3-(3,5-dimethylphenyl)propanenitrile;ethane?
The canonical SMILES for 3-(3,5-dimethylphenyl)propanenitrile;ethane is CC.Cc1cc(C)cc(CCC#N)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)propanenitrile;ethane?
The InChIKey is XDGDBACYHDUPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C2H6/c1-9-6-10(2)8-11(7-9)4-3-5-12;1-2/h6-8H,3-4H2,1-2H3;1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)propanenitrile;ethane?
3-(3,5-dimethylphenyl)propanenitrile;ethane has a molecular weight of 189.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)propanenitrile;ethane is sourced from PubChem (CID 143620774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).