8-benzyl-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

• ChemBase ID: 297632
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1ccc(cc1)CN1C2CCC1CC(C2)Nc1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1NC1CC2CCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-23(25)20-9-5-4-8-19(20)21-16-12-17-10-11-18(13-16)22(17)14-15-6-2-1-3-7-15/h1-9,16-18,21H,10-14H2
• InChIKey: BAMBRAKLPMTTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
• IUPAC Traditional name: 8-benzyl-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
• Synonyms: 8-Benzyl-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine; 8-苄基-N-(2-硝基苯基)-8-氮杂二环[3.2.1]辛烷-3-胺

Database IDs

• MDL Number: MFCD08064261
• PubChem SID: 180683163
• PubChem CID: 18507026

CALCULATED PROPERTIES

• Acid pKa: 11.909951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9768831
• LogD (pH = 7.4): 2.3848996
• Log P: 4.312619
• Molar Refractivity: 99.5174 cm^3
• Polarizability: 37.720146 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%