3-[ethyl(3-methylphenyl)amino]propanenitrile

• ChemBase ID: 288331
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N#CCCN(CC)c1cccc(C)c1
• Canonical SMILES: N#CCCN(c1cccc(c1)C)CC
• InChI: InChI=1S/C12H16N2/c1-3-14(9-5-8-13)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,9H2,1-2H3
• InChIKey: NPCCPMHHNIOSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(3-methylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[ethyl(3-methylphenyl)amino]propanenitrile
• Synonyms: 3-(Ethyl(m-tolyl)amino)propanenitrile

Database IDs

• CAS Number: 148-69-6
• MDL Number: MFCD00019859
• PubChem SID: 180673862
• PubChem CID: 67363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6897697
• LogD (pH = 7.4): 2.7240095
• Log P: 2.724464
• Molar Refractivity: 60.0397 cm^3
• Polarizability: 22.29718 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%