2-[4-(morpholin-4-ylmethyl)phenyl]benzonitrile

• ChemBase ID: 269519
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: N#Cc1c(c2ccc(CN3CCOCC3)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C18H18N2O/c19-13-17-3-1-2-4-18(17)16-7-5-15(6-8-16)14-20-9-11-21-12-10-20/h1-8H,9-12,14H2
• InChIKey: QCWCZJHLJHUGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholin-4-ylmethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(morpholin-4-ylmethyl)phenyl]benzonitrile
• Synonyms: 2-[4-(morpholin-4-ylmethyl)phenyl]benzonitrile

Database IDs

• MDL Number: MFCD09526527
• PubChem SID: 164325429
• PubChem CID: 16618075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4582666
• LogD (pH = 7.4): 2.9708524
• Log P: 3.1994636
• Molar Refractivity: 84.533 cm^3
• Polarizability: 33.880436 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%