4-benzyl-octahydropyrrolo[3,4-b]morpholine

• ChemBase ID: 238042
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C2C(OCC1)CNC2)Cc1ccccc1
• Canonical SMILES: N1CC2C(C1)N(CCO2)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h1-5,12-14H,6-10H2
• InChIKey: GXVSLYAKJGKRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-octahydropyrrolo[3,4-b]morpholine
• IUPAC Traditional name: 4-benzyl-hexahydro-2H-pyrrolo[3,4-b]morpholine
• Synonyms: 4-benzyl-octahydropyrrolo[3,4-b]morpholine

Database IDs

• MDL Number: MFCD21647316
• PubChem SID: 164293952
• PubChem CID: 19594626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9817147
• LogD (pH = 7.4): -1.2262654
• Log P: 1.279748
• Molar Refractivity: 63.771 cm^3
• Polarizability: 25.515087 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%