2-(4-benzylmorpholin-2-yl)acetonitrile

• ChemBase ID: 309126
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(Cc2ccccc2)CC(OCC1)CC#N
• Canonical SMILES: N#CCC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O/c14-7-6-13-11-15(8-9-16-13)10-12-4-2-1-3-5-12/h1-5,13H,6,8-11H2
• InChIKey: IMCDTSZTCIFXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylmorpholin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-benzylmorpholin-2-yl)acetonitrile
• Synonyms: (4-benzylmorpholin-2-yl)acetonitrile

Database IDs

• CAS Number: 57962-45-5
• MDL Number: MFCD04038496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54246306
• LogD (pH = 7.4): 1.4836421
• Log P: 1.5288541
• Molar Refractivity: 63.1087 cm^3
• Polarizability: 24.549812 Å^3
• Polar Surface Area: 36.26 Å^2