4-(2-aminoethoxy)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene hydrobromide

• ChemBase ID: 55034
• Molecular Formular: C14H14BrNO2
• Molecular Mass: 308.17046
• Monoisotopic Mass: 307.02079069
• SMILES: c12c(oc3c1cccc3)ccc(c2)OCCN.Br
• Canonical SMILES: NCCOc1ccc2c(c1)c1ccccc1o2.Br
• InChI: InChI=1S/C14H13NO2.BrH/c15-7-8-16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14;/h1-6,9H,7-8,15H2;1H
• InChIKey: KDTAPBXSYMMURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene hydrobromide
• IUPAC Traditional name: 4-(2-aminoethoxy)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene hydrobromide
• Synonyms: [2-(Dibenzo[b,d]furan-2-yloxy)ethyl]amine hydrobromide

Database IDs

• MDL Number: MFCD19442224
• PubChem SID: 162059797
• PubChem CID: 56604583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7650058
• LogD (pH = 7.4): 0.34063244
• Log P: 2.196592
• Molar Refractivity: 65.6398 cm^3
• Polarizability: 28.21001 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false