{7-[2-(propan-2-yloxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 433304
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c12c(c3c(OC(C)C)cccc3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccccc1OC(C)C
• InChI: InChI=1S/C18H21NO2/c1-12(2)20-17-9-4-3-7-15(17)16-8-5-6-13-10-14(11-19)21-18(13)16/h3-9,12,14H,10-11,19H2,1-2H3
• InChIKey: MUHNMAVSZNNQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[2-(propan-2-yloxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: [7-(2-isopropoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(2-isopropoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41569248
• LogD (pH = 7.4): 1.5010223
• Log P: 3.3811834
• Molar Refractivity: 84.2176 cm^3
• Polarizability: 34.46454 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -2.93
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4