[(2,3-dimethoxyphenyl)methyl](propan-2-yl)amine

• ChemBase ID: 310879
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(CNC(C)C)cccc1OC)OC
• Canonical SMILES: COc1c(CNC(C)C)cccc1OC
• InChI: InChI=1S/C12H19NO2/c1-9(2)13-8-10-6-5-7-11(14-3)12(10)15-4/h5-7,9,13H,8H2,1-4H3
• InChIKey: NLWAPYVZLYOWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl](isopropyl)amine
• Synonyms: (2,3-dimethoxybenzyl)isopropylamine

Database IDs

• CAS Number: 418773-88-3
• MDL Number: MFCD01129757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0889158
• LogD (pH = 7.4): 0.3107734
• Log P: 1.9896351
• Molar Refractivity: 61.3998 cm^3
• Polarizability: 24.256506 Å^3
• Polar Surface Area: 30.49 Å^2