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

• ChemBase ID: 310886
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c12c(OCO1)ccc(c2)CNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO3/c1-18-14-4-2-3-12(7-14)9-17-10-13-5-6-15-16(8-13)20-11-19-15/h2-8,17H,9-11H2,1H3
• InChIKey: JGHIAUKWFDEKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355816-11-4
• MDL Number: MFCD01468780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19880465
• LogD (pH = 7.4): 1.4040892
• Log P: 2.7216299
• Molar Refractivity: 76.1487 cm^3
• Polarizability: 30.105072 Å^3
• Polar Surface Area: 39.72 Å^2