4-[(propan-2-yl)amino]benzonitrile

• ChemBase ID: 292090
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1ccc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cc1)C#N)C
• InChI: InChI=1S/C10H12N2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8,12H,1-2H3
• InChIKey: DFJUAQRBUUGSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propan-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-(isopropylamino)benzonitrile
• Synonyms: 4-(Isopropylamino)benzonitrile

Database IDs

• CAS Number: 204078-26-2
• MDL Number: MFCD11145772
• PubChem SID: 180677621
• PubChem CID: 23292993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.074587
• LogD (pH = 7.4): 2.0754917
• Log P: 2.075503
• Molar Refractivity: 51.1408 cm^3
• Polarizability: 18.834755 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%