(2H-1,3-benzodioxol-5-ylmethyl)[(3-bromophenyl)methyl]amine

• ChemBase ID: 310990
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: c12c(OCO1)ccc(c2)CNCc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14BrNO2/c16-13-3-1-2-11(6-13)8-17-9-12-4-5-14-15(7-12)19-10-18-14/h1-7,17H,8-10H2
• InChIKey: YOTNHLVWMFBIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(3-bromophenyl)methyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(3-bromophenyl)methyl]amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)(3-bromobenzyl)amine

Database IDs

• CAS Number: 355814-90-3
• MDL Number: MFCD01134841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71712077
• LogD (pH = 7.4): 2.3113859
• Log P: 3.648054
• Molar Refractivity: 77.3083 cm^3
• Polarizability: 30.310787 Å^3
• Polar Surface Area: 30.49 Å^2