(5S)-4-benzyl-5-methylmorpholine-2-carbonitrile

• ChemBase ID: 238039
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(CC(C#N)OC[C@@H]1C)Cc1ccccc1
• Canonical SMILES: C[C@H]1COC(CN1Cc1ccccc1)C#N
• InChI: InChI=1S/C13H16N2O/c1-11-10-16-13(7-14)9-15(11)8-12-5-3-2-4-6-12/h2-6,11,13H,8-10H2,1H3/t11-,13?/m0/s1
• InChIKey: VRTSOOQJIPJZTJ-AMGKYWFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-4-benzyl-5-methylmorpholine-2-carbonitrile
• IUPAC Traditional name: (5S)-4-benzyl-5-methylmorpholine-2-carbonitrile
• Synonyms: (5S)-4-benzyl-5-methylmorpholine-2-carbonitrile

Database IDs

• MDL Number: MFCD22375333
• PubChem SID: 164293949
• PubChem CID: 71756071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7323275
• LogD (pH = 7.4): 1.8587307
• Log P: 1.8606056
• Molar Refractivity: 62.9032 cm^3
• Polarizability: 24.54981 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%