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

• ChemBase ID: 44584
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(CC2C(C1)CCC2N)Cc1ccccc1
• Canonical SMILES: NC1CCC2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H20N2/c15-14-7-6-12-9-16(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2
• InChIKey: AZKBNPLDOBTBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydrocyclopenta[c]pyrrol-4-amine
• IUPAC Traditional name: 2-benzyl-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
• Synonyms: 2-Benzyloctahydrocyclopenta[c]pyrrol-4-ylamine; 2-benzyloctahydrocyclopenta[c]pyrrol-4-amine

Database IDs

• CAS Number: 186201-60-5
• MDL Number: MFCD06658344
• PubChem SID: 162049347
• PubChem CID: 42614534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6445813
• LogD (pH = 7.4): -2.7950313
• Log P: 1.5791849
• Molar Refractivity: 67.1119 cm^3
• Polarizability: 26.70416 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%