2-[3,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine

• ChemBase ID: 127916
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: CC(C)Oc1c(cc(cc1OC)CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OC(C)C
• InChI: InChI=1S/C13H21NO3/c1-9(2)17-13-11(15-3)7-10(5-6-14)8-12(13)16-4/h7-9H,5-6,14H2,1-4H3
• InChIKey: UBNHYNYMUORHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: isoproscaline
• Synonyms: 2-(4-Isopropoxy-3,5-dimethoxyphenyl)ethanamine; Isoproscaline

Database IDs

• CAS Number: 64778-72-9
• PubChem SID: 162222233
• PubChem CID: 15102787
• CHEMBL: 126203
• Chemspider ID: 10439597
• Wikipedia Title: Isoproscaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3207662
• LogD (pH = 7.4): -0.6005182
• Log P: 1.6880447
• Molar Refractivity: 67.8434 cm^3
• Polarizability: 26.696253 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-164 °C (hydrochloride)