3-(dibenzylamino)oxetane-3-carbonitrile

• ChemBase ID: 63588
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1(CN(C2(C#N)COC2)Cc2ccccc2)ccccc1
• Canonical SMILES: N#CC1(COC1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H18N2O/c19-13-18(14-21-15-18)20(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10H,11-12,14-15H2
• InChIKey: ACAWKDAFHOUZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibenzylamino)oxetane-3-carbonitrile
• IUPAC Traditional name: 3-(dibenzylamino)oxetane-3-carbonitrile
• Synonyms: 3-(Dibenzylamino)oxetane-3-carbonitrile

Database IDs

• CAS Number: 1021393-00-9
• MDL Number: MFCD18432775
• PubChem SID: 162029327
• PubChem CID: 57415901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2408583
• LogD (pH = 7.4): 3.244416
• Log P: 3.2444615
• Molar Refractivity: 83.0617 cm^3
• Polarizability: 32.321213 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%