2-(5-ethoxy-2-methoxy-4-methylphenyl)ethan-1-amine

• ChemBase ID: 125336
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: COc1cc(C)c(OCC)cc1CCN
• Canonical SMILES: NCCc1cc(OCC)c(cc1OC)C
• InChI: InChI=1S/C12H19NO2/c1-4-15-11-8-10(5-6-13)12(14-3)7-9(11)2/h7-8H,4-6,13H2,1-3H3
• InChIKey: ZMQDQUPRBYFPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethoxy-2-methoxy-4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2CD-5EtO
• Synonyms: 2CD-5EtO

Database IDs

• PubChem SID: 162219686
• PubChem CID: 57458864
• Chemspider ID: 26234937
• Wikipedia Title: 2CD-5EtO

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0626701
• LogD (pH = 7.4): -0.29522067
• Log P: 1.9425622
• Molar Refractivity: 62.0026 cm^3
• Polarizability: 24.10221 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true