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

• ChemBase ID: 125695
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: COc1cc(cc(OC)c1OCC=C)CCN
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OCC=C
• InChI: InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3
• InChIKey: JNUAYHHGCXYBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: allylescaline
• Synonyms: Allylescaline

Database IDs

• CAS Number: 39201-75-7
• PubChem SID: 162220045
• PubChem CID: 44719469
• CHEMBL: 57286
• Chemspider ID: 21106254
• Wikipedia Title: Allylescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3628861
• LogD (pH = 7.4): -0.64245206
• Log P: 1.6459115
• Molar Refractivity: 67.8387 cm^3
• Polarizability: 26.454624 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true