3-[(2,5-dimethylphenyl)amino]propanenitrile

• ChemBase ID: 233072
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CCCNc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1NCCC#N)C
• InChI: InChI=1S/C11H14N2/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
• InChIKey: PNMWBFBRYBSXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dimethylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2,5-dimethylphenyl)amino]propanenitrile
• Synonyms: 3-[(2,5-dimethylphenyl)amino]propanenitrile

Database IDs

• CAS Number: 36072-16-9
• MDL Number: MFCD04633431
• PubChem SID: 164288982
• PubChem CID: 2416544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2046204
• LogD (pH = 7.4): 2.2452679
• Log P: 2.2458117
• Molar Refractivity: 56.0975 cm^3
• Polarizability: 20.372883 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.149

Product Information

• Purity: 95%