3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-amine

• ChemBase ID: 192972
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccc(cc1)OC)CCN
• Canonical SMILES: NCCC(c1ccc2c(c1)OCO2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H19NO3/c1-19-14-5-2-12(3-6-14)15(8-9-18)13-4-7-16-17(10-13)21-11-20-16/h2-7,10,15H,8-9,11,18H2,1H3
• InChIKey: GLFPYQXFXMAJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-amine

Database IDs

• PubChem SID: 164248882
• PubChem CID: 3703449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30080792
• LogD (pH = 7.4): 0.23402172
• Log P: 2.7186294
• Molar Refractivity: 80.7611 cm^3
• Polarizability: 31.873014 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds