2-(3,5-dimethylphenyl)-2-methylpropanenitrile

• ChemBase ID: 178454
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1c(cc(cc1C(C)(C)C#N)C)C
• Canonical SMILES: N#CC(c1cc(C)cc(c1)C)(C)C
• InChI: InChI=1S/C12H15N/c1-9-5-10(2)7-11(6-9)12(3,4)8-13/h5-7H,1-4H3
• InChIKey: XAZSXJIAAJEONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-2-methylpropanenitrile
• Synonyms: 2-(3,5-Dimethylphenyl)-2-methylpropionitrile; α,α,3,5-Tetramethyl-benzeneacetonitrile

Database IDs

• CAS Number: 93748-07-3
• PubChem SID: 164234364
• PubChem CID: 14317796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7947862
• LogD (pH = 7.4): 3.7947862
• Log P: 3.7947862
• Molar Refractivity: 55.5028 cm^3
• Polarizability: 21.092497 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate