3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile

C21H19N — CID 82141330

IUPAC3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile
SMILESCc1ccc(C)c(CC(C#N)c2cccc3ccccc23)c1
InChIInChI=1S/C21H19N/c1-15-10-11-16(2)18(12-15)13-19(14-22)21-9-5-7-17-6-3-4-8-20(17)21/h3-12,19H,13H2,1-2H3
InChIKeyINGRFTZLQMJREZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.31
Rot. Bonds3

About 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile

3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile (PubChem CID 82141330) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile
PubChem CID82141330
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile
SMILESCc1ccc(C)c(CC(C#N)c2cccc3ccccc23)c1
InChIInChI=1S/C21H19N/c1-15-10-11-16(2)18(12-15)13-19(14-22)21-9-5-7-17-6-3-4-8-20(17)21/h3-12,19H,13H2,1-2H3
InChIKeyINGRFTZLQMJREZ-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile 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-(2,5-dimethylphenyl)-1-naphthalen-1-ylethanol
CID 63411264
3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
CID 82141326
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
2-(2-methoxyphenyl)-3-naphthalen-1-ylpropanenitrile
CID 82139768
3-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)propanenitrile
CID 82139465
2-(5-fluoro-2-methoxyphenyl)-3-naphthalen-1-ylpropanenitrile
CID 82139778
5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 82141341
2-(2,5-dimethylphenyl)-1-naphthalen-2-ylethanamine
CID 63416579
dinaphthalen-1-ylmethyl thiocyanate
CID 42603483

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile (CID 82141330) is 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile is Cc1ccc(C)c(CC(C#N)c2cccc3ccccc23)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile?
The InChIKey is INGRFTZLQMJREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-15-10-11-16(2)18(12-15)13-19(14-22)21-9-5-7-17-6-3-4-8-20(17)21/h3-12,19H,13H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile?
3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile has a molecular weight of 285.39 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 82141330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).