2-methyl-2-{[(4-methylphenyl)methyl]amino}propanenitrile

• ChemBase ID: 66051
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N#CC(NCc1ccc(cc1)C)(C)C
• Canonical SMILES: N#CC(NCc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C12H16N2/c1-10-4-6-11(7-5-10)8-14-12(2,3)9-13/h4-7,14H,8H2,1-3H3
• InChIKey: AXYHZCGPJVREMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{[(4-methylphenyl)methyl]amino}propanenitrile
• IUPAC Traditional name: 2-methyl-2-{[(4-methylphenyl)methyl]amino}propanenitrile
• Synonyms: 2-methyl-2-{[(4-methylphenyl)methyl]amino}propanenitrile; 2-Methyl-2-{[(4-methylphenyl)-methyl]amino}propanenitrile

Database IDs

• MDL Number: MFCD10014475
• PubChem SID: 162031790
• PubChem CID: 28702607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.316076
• LogD (pH = 7.4): 2.5778713
• Log P: 2.5824783
• Molar Refractivity: 58.6183 cm^3
• Polarizability: 22.693245 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 40 °C; 36-40°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%