2-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 282840
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(C(C2C(C1)CNC2)c1ccccc1)C
• Canonical SMILES: CN1CC2C(C1c1ccccc1)CNC2
• InChI: InChI=1S/C13H18N2/c1-15-9-11-7-14-8-12(11)13(15)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
• InChIKey: LEIAGDQCKRSLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441702
• PubChem SID: 180668371
• PubChem CID: 54595550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6764107
• LogD (pH = 7.4): -2.7777376
• Log P: 1.1641847
• Molar Refractivity: 62.5857 cm^3
• Polarizability: 24.856764 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%