benzyl[(3,4-dimethoxyphenyl)methyl]amine

• ChemBase ID: 13197
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(cc(c(cc1)OC)OC)CNCc1ccccc1
• Canonical SMILES: COc1cc(CNCc2ccccc2)ccc1OC
• InChI: InChI=1S/C16H19NO2/c1-18-15-9-8-14(10-16(15)19-2)12-17-11-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3
• InChIKey: JUVDVCSGIUHGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3,4-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(3,4-dimethoxyphenyl)methyl]amine
• Synonyms: Benzyl-(3,4-dimethoxy-benzyl)-amine

Database IDs

• CAS Number: 13174-24-8
• MDL Number: MFCD01049058
• PubChem SID: 160976504
• PubChem CID: 739191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.066851564
• LogD (pH = 7.4): 1.4475054
• Log P: 2.9407253
• Molar Refractivity: 76.845 cm^3
• Polarizability: 30.184065 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