3-(2-aminopropan-2-yl)benzonitrile

• ChemBase ID: 813892
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1(cc(ccc1)C(C)(C)N)C#N
• Canonical SMILES: N#Cc1cccc(c1)C(N)(C)C
• InChI: InChI=1S/C10H12N2/c1-10(2,12)9-5-3-4-8(6-9)7-11/h3-6H,12H2,1-2H3
• InChIKey: JRTLISHRHVGYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminopropan-2-yl)benzonitrile
• IUPAC Traditional name: 3-(2-aminopropan-2-yl)benzonitrile
• Synonyms: 3-(2-aminopropan-2-yl)benzonitrile

Database IDs

• CAS Number: 1196151-80-0

CALCULATED PROPERTIES

• Polarizability: 19.230743 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3577334
• LogD (pH = 7.4): -0.65442353
• Log P: 1.6522621
• Molar Refractivity: 49.31 cm^3

PROPERTIES

Product Information

• Purity: 98%