3-[(3,5-dimethylphenyl)amino]propanenitrile

• ChemBase ID: 35631
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CCCNc1cc(cc(c1)C)C
• Canonical SMILES: N#CCCNc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14N2/c1-9-6-10(2)8-11(7-9)13-5-3-4-12/h6-8,13H,3,5H2,1-2H3
• InChIKey: OQRDRTJKHFRBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3,5-dimethylphenyl)amino]propanenitrile
• Synonyms: 3-(3,5-Dimethyl-phenylamino)-propionitrile; 3-[(3,5-Dimethylphenyl)amino]propanenitrile

Database IDs

• CAS Number: 36034-62-5
• MDL Number: MFCD00087271
• PubChem SID: 160998938
• PubChem CID: 292632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1830902
• LogD (pH = 7.4): 2.2449627
• Log P: 2.2458117
• Molar Refractivity: 56.0975 cm^3
• Polarizability: 20.373186 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.149

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%