1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-amine

• ChemBase ID: 17996
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c12cc(ccc1OCCO2)C(CCc1ccccc1)N
• Canonical SMILES: NC(c1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C17H19NO2/c18-15(8-6-13-4-2-1-3-5-13)14-7-9-16-17(12-14)20-11-10-19-16/h1-5,7,9,12,15H,6,8,10-11,18H2
• InChIKey: GFLHSZDRSQBEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-amine
• Synonyms: 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-phenyl-propylamine

Database IDs

• MDL Number: MFCD00168108
• PubChem SID: 160981303
• PubChem CID: 2758369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12693231
• LogD (pH = 7.4): 0.9248715
• Log P: 3.1296167
• Molar Refractivity: 79.1276 cm^3
• Polarizability: 31.21625 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false