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

• ChemBase ID: 808745
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: NCCCc1c(cc(cc1)OC)OC
• Canonical SMILES: NCCCc1ccc(cc1OC)OC
• InChI: InChI=1S/C11H17NO2/c1-13-10-6-5-9(4-3-7-12)11(8-10)14-2/h5-6,8H,3-4,7,12H2,1-2H3
• InChIKey: AGBIQJYUSSEZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)propan-1-amine
• Synonyms: 3-(2,4-DIMETHOXY-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 465529-37-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5030864
• LogD (pH = 7.4): -0.9805973
• Log P: 1.5169016
• Molar Refractivity: 56.8138 cm^3
• Polarizability: 22.337107 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%