3-(1-aminocyclobutyl)benzonitrile

• ChemBase ID: 800516
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c1(cc(ccc1)C1(CCC1)N)C#N
• Canonical SMILES: N#Cc1cccc(c1)C1(N)CCC1
• InChI: InChI=1S/C11H12N2/c12-8-9-3-1-4-10(7-9)11(13)5-2-6-11/h1,3-4,7H,2,5-6,13H2
• InChIKey: WCFJXBIEYYVHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminocyclobutyl)benzonitrile
• IUPAC Traditional name: 3-(1-aminocyclobutyl)benzonitrile
• Synonyms: 3-(1-AMINOCYCLOBUTYL)BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.212414
• LogD (pH = 7.4): -0.40024596
• Log P: 1.7890123
• Molar Refractivity: 51.9548 cm^3
• Polarizability: 20.337273 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%