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

• ChemBase ID: 76974
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: NCC(c1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)(C)C
• InChI: InChI=1S/C12H19NO2/c1-12(2,8-13)9-5-6-10(14-3)11(7-9)15-4/h5-7H,8,13H2,1-4H3
• InChIKey: CYRFLEMTQNARBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881831
• PubChem SID: 162041873
• PubChem CID: 12259715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.173002
• LogD (pH = 7.4): -0.23710215
• Log P: 1.8153065
• Molar Refractivity: 61.0825 cm^3
• Polarizability: 24.179008 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.889

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%