3-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine

• ChemBase ID: 244830
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CC(CN)C)OC)OC
• Canonical SMILES: NCC(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C12H19NO2/c1-9(8-13)6-10-4-5-11(14-2)12(7-10)15-3/h4-5,7,9H,6,8,13H2,1-3H3
• InChIKey: DKJSHDOWDCAAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine
• Synonyms: 3-(3,4-dimethoxyphenyl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD09894575
• PubChem SID: 164300740
• PubChem CID: 13676097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.138779
• LogD (pH = 7.4): -0.63170886
• Log P: 1.8818744
• Molar Refractivity: 61.2854 cm^3
• Polarizability: 24.181223 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%