4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile

• ChemBase ID: 256367
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1(CC(OC(C1)C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: CC1OC(C)CN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C14H18N2O/c1-11-8-16(9-12(2)17-11)10-14-5-3-13(7-15)4-6-14/h3-6,11-12H,8-10H2,1-2H3
• InChIKey: WOBNYJJHTJFBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile
• Synonyms: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09940181
• PubChem SID: 164312277
• PubChem CID: 24701122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7260846
• LogD (pH = 7.4): 2.1895308
• Log P: 2.3853884
• Molar Refractivity: 68.2344 cm^3
• Polarizability: 26.54132 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.36

Product Information

• Purity: 95%