1-(4-ethoxy-3,5-dimethoxyphenyl)propan-2-amine

• ChemBase ID: 125408
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: CCOc1c(cc(cc1OC)CC(C)N)OC
• Canonical SMILES: CCOc1c(OC)cc(cc1OC)CC(N)C
• InChI: InChI=1S/C13H21NO3/c1-5-17-13-11(15-3)7-10(6-9(2)14)8-12(13)16-4/h7-9H,5-6,14H2,1-4H3
• InChIKey: AHLXCGRWNKUNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3,5-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: 1-(4-ethoxy-3,5-dimethoxyphenyl)propan-2-amine
• Synonyms: 3,5-Dimethoxy-4-ethoxy-amphetamine; 3C-E

Database IDs

• CAS Number: 146849-92-5
• PubChem SID: 162219758
• PubChem CID: 44350137
• CHEMBL: 128038
• Chemspider ID: 21106237
• Wikipedia Title: 3C-E

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.330397
• LogD (pH = 7.4): -0.774152
• Log P: 1.6880447
• Molar Refractivity: 67.8434 cm^3
• Polarizability: 26.69623 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true