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

• ChemBase ID: 311312
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c12c(OCO1)ccc(c2)CNCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14ClNO2/c16-13-4-2-1-3-12(13)9-17-8-11-5-6-14-15(7-11)19-10-18-14/h1-7,17H,8-10H2
• InChIKey: NMDUSBFKXIOHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 444908-92-3
• MDL Number: MFCD02177308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9477656
• LogD (pH = 7.4): 2.6810434
• Log P: 3.483346
• Molar Refractivity: 74.4903 cm^3
• Polarizability: 29.452814 Å^3
• Polar Surface Area: 30.49 Å^2