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

• ChemBase ID: 128291
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: COc1c(cc(cc1OCCC)CCN)OC
• Canonical SMILES: CCCOc1cc(CCN)cc(c1OC)OC
• InChI: InChI=1S/C13H21NO3/c1-4-7-17-12-9-10(5-6-14)8-11(15-2)13(12)16-3/h8-9H,4-7,14H2,1-3H3
• InChIKey: LRMHEQAATQTVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90132-33-5
• PubChem SID: 162222599
• PubChem CID: 44375097
• CHEMBL: 161588
• Chemspider ID: 21106345
• Wikipedia Title: Metaproscaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2148621
• LogD (pH = 7.4): -0.49522102
• Log P: 1.793992
• Molar Refractivity: 67.9486 cm^3
• Polarizability: 26.696373 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true