2-[2-(morpholin-4-yl)ethoxy]benzonitrile

• ChemBase ID: 101251
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N#Cc1c(OCCN2CCOCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C13H16N2O2/c14-11-12-3-1-2-4-13(12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-10H2
• InChIKey: XTWXLNMTIZTACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-yl)ethoxy]benzonitrile
• IUPAC Traditional name: 2-[2-(morpholin-4-yl)ethoxy]benzonitrile
• Synonyms: 2-(2-morpholin-4-ylethoxy)benzonitrile

Database IDs

• CAS Number: 540753-12-6
• MDL Number: MFCD07772844
• PubChem SID: 162088005
• PubChem CID: 2995036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6712352
• LogD (pH = 7.4): 1.4436257
• Log P: 1.4718148
• Molar Refractivity: 65.3364 cm^3
• Polarizability: 25.374931 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%