2-[2,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 125317
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: CC(C)Oc1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)OC(C)C
• InChI: InChI=1S/C13H21NO3/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3
• InChIKey: KAKXJLWAEMHHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropoxy-2,5-dimethoxyphenyl)ethanamine
• Synonyms: 2C-O-4

Database IDs

• CAS Number: 15394-83-9
• PubChem SID: 162219667
• PubChem CID: 44719510
• Chemspider ID: 21106225
• Wikipedia Title: 2C-O-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3173476
• LogD (pH = 7.4): -0.55189174
• Log P: 1.6880447
• Molar Refractivity: 67.8434 cm^3
• Polarizability: 26.694723 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true