4-(pyren-1-yl)butan-1-amine

• ChemBase ID: 177132
• Molecular Formular: C20H19N
• Molecular Mass: 273.37156
• Monoisotopic Mass: 273.15174961
• SMILES: c1ccc2c3c1ccc1c3c(cc2)ccc1CCCCN
• Canonical SMILES: NCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C20H19N/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12H,1-2,4,13,21H2
• InChIKey: BKRIEFUMDWSFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyren-1-yl)butan-1-amine
• IUPAC Traditional name: 4-(pyren-1-yl)butan-1-amine
• Synonyms: 1-Pyrenebutanamine; 1-(4-Aminobutyl)pyrene; 4-(1-Pyrenyl)butylamine; 1-Pyrenebutylamine

Database IDs

• CAS Number: 205488-15-9
• PubChem SID: 164233042
• PubChem CID: 3311060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5635133
• LogD (pH = 7.4): 1.9834955
• Log P: 4.5874944
• Molar Refractivity: 89.153 cm^3
• Polarizability: 38.735786 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Yellow Solid
• Melting Point: 50-60°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Pickens, J.C., et al.: Chem. Biol., 9, 215 (2002)