3-[(3-methylphenyl)amino]propanenitrile

• ChemBase ID: 232635
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#CCCNc1cc(ccc1)C
• Canonical SMILES: N#CCCNc1cccc(c1)C
• InChI: InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
• InChIKey: VUUHXRVVDUAGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-methylphenyl)amino]propanenitrile
• Synonyms: 3-[(3-methylphenyl)amino]propanenitrile

Database IDs

• CAS Number: 27618-25-3
• MDL Number: MFCD00129125
• PubChem SID: 164288545
• PubChem CID: 119683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6829681
• LogD (pH = 7.4): 1.7317315
• Log P: 1.7323903
• Molar Refractivity: 51.0563 cm^3
• Polarizability: 18.607174 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%