4-{2-azabicyclo[2.2.1]heptan-2-yl}-3-methylbenzonitrile

• ChemBase ID: 235459
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N1(c2c(cc(C#N)cc2)C)C2CC(C1)CC2
• Canonical SMILES: N#Cc1ccc(c(c1)C)N1CC2CC1CC2
• InChI: InChI=1S/C14H16N2/c1-10-6-11(8-15)3-5-14(10)16-9-12-2-4-13(16)7-12/h3,5-6,12-13H,2,4,7,9H2,1H3
• InChIKey: XWVMEZAXUCNDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-azabicyclo[2.2.1]heptan-2-yl}-3-methylbenzonitrile
• IUPAC Traditional name: 4-{2-azabicyclo[2.2.1]heptan-2-yl}-3-methylbenzonitrile
• Synonyms: 4-{2-azabicyclo[2.2.1]heptan-2-yl}-3-methylbenzonitrile

Database IDs

• MDL Number: MFCD14694130
• PubChem SID: 164291369
• PubChem CID: 61559409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2520916
• LogD (pH = 7.4): 3.2523768
• Log P: 3.2523804
• Molar Refractivity: 65.8016 cm^3
• Polarizability: 24.663475 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%