3-(2,5-dimethylanilino)propanenitrile

C11H14N2 — CID 2416544

IUPAC3-(2,5-dimethylanilino)propanenitrile
SMILESCc1ccc(C)c(NCCC#N)c1
InChIInChI=1S/C11H14N2/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
InChIKeyPNMWBFBRYBSXJY-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.63
Rot. Bonds3

About 3-(2,5-dimethylanilino)propanenitrile

3-(2,5-dimethylanilino)propanenitrile (PubChem CID 2416544) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)propanenitrile
PubChem CID2416544
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-(2,5-dimethylanilino)propanenitrile
SMILESCc1ccc(C)c(NCCC#N)c1
InChIInChI=1S/C11H14N2/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
InChIKeyPNMWBFBRYBSXJY-UHFFFAOYSA-N
XLogP2.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethylanilino)propanenitrile 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-(2,5-dimethylanilino)propanenitrile?
The IUPAC name of 3-(2,5-dimethylanilino)propanenitrile (CID 2416544) is 3-(2,5-dimethylanilino)propanenitrile.
What is the SMILES notation for 3-(2,5-dimethylanilino)propanenitrile?
The canonical SMILES for 3-(2,5-dimethylanilino)propanenitrile is Cc1ccc(C)c(NCCC#N)c1.
What is the InChIKey of 3-(2,5-dimethylanilino)propanenitrile?
The InChIKey is PNMWBFBRYBSXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3.
What are the key properties of 3-(2,5-dimethylanilino)propanenitrile?
3-(2,5-dimethylanilino)propanenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)propanenitrile is sourced from PubChem (CID 2416544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).