2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}ethan-1-amine

• ChemBase ID: 466830
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c12c(c3c(CCN)cccc3)cccc2CC(O1)CN
• Canonical SMILES: NCCc1ccccc1c1cccc2c1OC(C2)CN
• InChI: InChI=1S/C17H20N2O/c18-9-8-12-4-1-2-6-15(12)16-7-3-5-13-10-14(11-19)20-17(13)16/h1-7,14H,8-11,18-19H2
• InChIKey: YOWSBNOOKLNTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenyl}ethanamine
• Synonyms: ({7-[2-(2-aminoethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7927287
• LogD (pH = 7.4): -1.9645684
• Log P: 2.1799014
• Molar Refractivity: 81.8154 cm^3
• Polarizability: 33.427456 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -1.7
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 4