3-methyl-4-(2-methylmorpholin-4-yl)benzonitrile

• ChemBase ID: 236559
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(c2c(cc(C#N)cc2)C)CC(OCC1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)N1CCOC(C1)C
• InChI: InChI=1S/C13H16N2O/c1-10-7-12(8-14)3-4-13(10)15-5-6-16-11(2)9-15/h3-4,7,11H,5-6,9H2,1-2H3
• InChIKey: SCAVWNPMELHGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2-methylmorpholin-4-yl)benzonitrile
• IUPAC Traditional name: 3-methyl-4-(2-methylmorpholin-4-yl)benzonitrile
• Synonyms: 3-methyl-4-(2-methylmorpholin-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD12766901
• PubChem SID: 164292469
• PubChem CID: 60929170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6488817
• LogD (pH = 7.4): 2.648882
• Log P: 2.648882
• Molar Refractivity: 64.7427 cm^3
• Polarizability: 24.230883 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%