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

• ChemBase ID: 127299
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O(c1c(OC)cc(cc1OC)CCN)CC
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OCC
• InChI: InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3
• InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxy-3,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: escaline
• Synonyms: 3,5-Dimethoxy-4-ethoxy-phenethylamine; 2-(4-Ethoxy-3,5-dimethoxyphenyl)ethanamine; Escaline

Database IDs

• CAS Number: 39201-82-6
• PubChem SID: 162221620
• PubChem CID: 38240
• CHEMBL: 319415
• Chemspider ID: 35053
• Wikipedia Title: Escaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7373692
• LogD (pH = 7.4): -1.0175128
• Log P: 1.2714696
• Molar Refractivity: 63.4246 cm^3
• Polarizability: 24.855724 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166 °C (hydrochloride)