3-(3,4,5-trimethoxyphenyl)propan-1-amine

• ChemBase ID: 808749
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: NCCCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: NCCCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H19NO3/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8H,4-6,13H2,1-3H3
• InChIKey: LKINXVPAOSIISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(3,4,5-trimethoxyphenyl)propan-1-amine
• Synonyms: 3-(3,4,5-TRIMETHOXY-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 100252-79-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6607591
• LogD (pH = 7.4): -1.1383016
• Log P: 1.3592303
• Molar Refractivity: 63.277 cm^3
• Polarizability: 24.856573 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%