2-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}benzonitrile

• ChemBase ID: 397637
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N#Cc1c(CN(C2CC(OCC2)(C)C)CC)cccc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccccc1C#N
• InChI: InChI=1S/C17H24N2O/c1-4-19(16-9-10-20-17(2,3)11-16)13-15-8-6-5-7-14(15)12-18/h5-8,16H,4,9-11,13H2,1-3H3
• InChIKey: KCMYEMXMNCBEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}benzonitrile
• Synonyms: 2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12979612
• LogD (pH = 7.4): 1.6121213
• Log P: 2.7858846
• Molar Refractivity: 82.6034 cm^3
• Polarizability: 32.076424 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -3.13
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4