2-(3-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile

• ChemBase ID: 248538
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1(C(c2cc(OC)ccc2)C#N)CCOCC1
• Canonical SMILES: N#CC(c1cccc(c1)OC)N1CCOCC1
• InChI: InChI=1S/C13H16N2O2/c1-16-12-4-2-3-11(9-12)13(10-14)15-5-7-17-8-6-15/h2-4,9,13H,5-8H2,1H3
• InChIKey: FGYIFPNWPBUVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile
• Synonyms: 2-(3-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD00172615
• PubChem SID: 164304448
• PubChem CID: 3821373

CALCULATED PROPERTIES

• Acid pKa: 14.532439
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2851583
• LogD (pH = 7.4): 1.2863442
• Log P: 1.2863593
• Molar Refractivity: 64.9476 cm^3
• Polarizability: 25.220837 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%