1-[4-(2H3)methoxy-3,5-dimethoxyphenyl]propan-2-amine

• ChemBase ID: 125425
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: COc1c(cc(cc1OC)CC(C)N)OC
• Canonical SMILES: COc1cc(CC(N)C)cc(c1OC)OC
• InChI: InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
• InChIKey: WGTASENVNYJZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(^2H₃)methoxy-3,5-dimethoxyphenyl]propan-2-amine
• IUPAC Traditional name: 4-D (psychedelic)
• Synonyms: 4-D (psychedelic)

Database IDs

• PubChem SID: 162219775
• PubChem CID: 57459422
• Chemspider ID: 21106241
• Wikipedia Title: 4-D_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6872213
• LogD (pH = 7.4): -1.1313206
• Log P: 1.3312367
• Molar Refractivity: 63.0948 cm^3
• Polarizability: 24.85662 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true