2-(3,5-dimethoxy-4-propoxyphenyl)ethan-1-amine

• ChemBase ID: 129140
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: COc1cc(cc(OC)c1OCCC)CCN
• Canonical SMILES: CCCOc1c(OC)cc(cc1OC)CCN
• InChI: InChI=1S/C13H21NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h8-9H,4-7,14H2,1-3H3
• InChIKey: HYWLMSUAZVDUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxy-4-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: proscaline
• Synonyms: Proscaline

Database IDs

• CAS Number: 39201-78-0
• PubChem SID: 162223439
• PubChem CID: 15102790
• CHEMBL: 340765
• Chemspider ID: 10439596
• Wikipedia Title: Proscaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2148442
• LogD (pH = 7.4): -0.49495092
• Log P: 1.793992
• Molar Refractivity: 67.9486 cm^3
• Polarizability: 26.696384 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true