2-benzyl-octahydrocyclopenta[c]pyrrol-4-ol

• ChemBase ID: 277003
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(CC2C(C1)CCC2O)Cc1ccccc1
• Canonical SMILES: OC1CCC2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c16-14-7-6-12-9-15(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2
• InChIKey: QVQHJPYWCKXTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydrocyclopenta[c]pyrrol-4-ol
• IUPAC Traditional name: 2-benzyl-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
• Synonyms: 2-benzyl-octahydrocyclopenta[c]pyrrol-4-ol

Database IDs

• MDL Number: MFCD11109565
• PubChem SID: 164332913
• PubChem CID: 57368470

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.59875554
• Log P: 1.6860666
• Molar Refractivity: 65.4544 cm^3
• Polarizability: 25.763071 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.89947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7377266

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.939

Product Information

• Purity: 95%