[(3,4-dimethoxyphenyl)methyl](propan-2-yl)amine

• ChemBase ID: 310835
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CNC(C)C)OC)OC
• Canonical SMILES: COc1cc(CNC(C)C)ccc1OC
• InChI: InChI=1S/C12H19NO2/c1-9(2)13-8-10-5-6-11(14-3)12(7-10)15-4/h5-7,9,13H,8H2,1-4H3
• InChIKey: KVCXOWMROZVRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](isopropyl)amine
• Synonyms: (3,4-dimethoxybenzyl)isopropylamine

Database IDs

• CAS Number: 101825-11-0
• MDL Number: MFCD01817805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1972193
• LogD (pH = 7.4): -0.18442732
• Log P: 1.9896351
• Molar Refractivity: 61.3998 cm^3
• Polarizability: 24.256266 Å^3
• Polar Surface Area: 30.49 Å^2