benzyl[(2,3-dimethoxyphenyl)methyl]amine

• ChemBase ID: 13201
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(c(c(ccc1)OC)OC)CNCc1ccccc1
• Canonical SMILES: COc1c(CNCc2ccccc2)cccc1OC
• InChI: InChI=1S/C16H19NO2/c1-18-15-10-6-9-14(16(15)19-2)12-17-11-13-7-4-3-5-8-13/h3-10,17H,11-12H2,1-2H3
• InChIKey: OBJCCOMMARAKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2,3-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(2,3-dimethoxyphenyl)methyl]amine
• Synonyms: Benzyl-(2,3-dimethoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD03724406
• PubChem SID: 160976508
• PubChem CID: 769797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20003612
• LogD (pH = 7.4): 1.8978606
• Log P: 2.9407253
• Molar Refractivity: 76.845 cm^3
• Polarizability: 30.184309 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false