(6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 2082
• Molecular Formular: C24H28BrNO2
• Molecular Mass: 442.38862
• Monoisotopic Mass: 441.13034114
• SMILES: CN(CCCCCCOc1ccc2c(occ2c2ccc(Br)cc2)c1)CC=C
• Canonical SMILES: C=CCN(CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C
• InChI: InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
• InChIKey: JYNZIOFUHBJABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: C24H28BrNO2
• Synonyms: Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin

Database IDs

• PubChem SID: 160965536; 46506181
• PubChem CID: 447560

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2465112
• LogD (pH = 7.4): 4.599099
• Log P: 6.60703
• Molar Refractivity: 120.0151 cm^3
• Polarizability: 48.678722 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.73
• LOG S: -5.18
• Solubility (Water): 2.93e-03 g/l

DETAILS

DrugBank - DB02339

Drug information: experimental