2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]ethan-1-amine

• ChemBase ID: 391349
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1(cc2c(OCCO2)cc1)c1c(CCN)cccc1
• Canonical SMILES: NCCc1ccccc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17NO2/c17-8-7-12-3-1-2-4-14(12)13-5-6-15-16(11-13)19-10-9-18-15/h1-6,11H,7-10,17H2
• InChIKey: LWGZJNQPMMOTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]ethanamine
• Synonyms: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45979083
• LogD (pH = 7.4): 0.274039
• Log P: 2.5480332
• Molar Refractivity: 75.38 cm^3
• Polarizability: 30.764309 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3