3-[(4-methylphenyl)amino]propanenitrile

• ChemBase ID: 230775
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#CCCNc1ccc(cc1)C
• Canonical SMILES: N#CCCNc1ccc(cc1)C
• InChI: InChI=1S/C10H12N2/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6,12H,2,8H2,1H3
• InChIKey: MKXMURBQSSTNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-methylphenyl)amino]propanenitrile
• Synonyms: 3-p-Tolylamino-propionitrile

Database IDs

• CAS Number: 1077-24-3
• MDL Number: MFCD00033183
• PubChem SID: 164286685
• PubChem CID: 1809626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6343099
• LogD (pH = 7.4): 1.7310061
• Log P: 1.7323903
• Molar Refractivity: 51.0563 cm^3
• Polarizability: 18.6063 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%