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

• ChemBase ID: 310923
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c12c(OCO1)ccc(c2)CNCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO2/c1-12-3-2-4-13(7-12)9-17-10-14-5-6-15-16(8-14)19-11-18-15/h2-8,17H,9-11H2,1H3
• InChIKey: ZBTXVYBPJZGWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 418777-13-6
• MDL Number: MFCD01826517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3867942
• LogD (pH = 7.4): 1.9032527
• Log P: 3.3927226
• Molar Refractivity: 74.7267 cm^3
• Polarizability: 29.365032 Å^3
• Polar Surface Area: 30.49 Å^2