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

• ChemBase ID: 129138
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: COc1cc(cc(OC)c1OCC#C)CCN
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OCC#C
• InChI: InChI=1S/C13H17NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3
• InChIKey: KNIWBMMJSJHUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethoxy-4-(prop-2-yn-1-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: propynyl (psychedelic)
• Synonyms: Propynyl (psychedelic)

Database IDs

• CAS Number: 952017-05-9
• PubChem SID: 162223437
• PubChem CID: 44719613
• Chemspider ID: 21106371
• Wikipedia Title: Propynyl_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.865971
• LogD (pH = 7.4): -1.1443918
• Log P: 1.1427447
• Molar Refractivity: 66.2562 cm^3
• Polarizability: 25.60016 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true