1-benzyl-2-methyl-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 280074
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(C2C(CC1C)CNC2)Cc1ccccc1
• Canonical SMILES: CC1CC2C(N1Cc1ccccc1)CNC2
• InChI: InChI=1S/C14H20N2/c1-11-7-13-8-15-9-14(13)16(11)10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3
• InChIKey: QEZGAANBMURYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: 1-benzyl-2-methyl-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: 1-benzyl-2-methyloctahydropyrrolo[3,4-b]pyrrole

Database IDs

• MDL Number: MFCD09040646
• PubChem SID: 180665605
• PubChem CID: 16228710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9324698
• LogD (pH = 7.4): -1.2984427
• Log P: 1.9208068
• Molar Refractivity: 66.9953 cm^3
• Polarizability: 26.704157 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%