5-methoxy-N-[(3,3,3-2H3)propyl]-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 177626
• Molecular Formular: C20H27NOS
• Molecular Mass: 329.49948
• Monoisotopic Mass: 329.18133549
• SMILES: c1cc(c2c(c1)CC(CC2)N(CCc1cccs1)CCC)OC
• Canonical SMILES: CCCN(C1CCc2c(C1)cccc2OC)CCc1cccs1
• InChI: InChI=1S/C20H27NOS/c1-3-12-21(13-11-18-7-5-14-23-18)17-9-10-19-16(15-17)6-4-8-20(19)22-2/h4-8,14,17H,3,9-13,15H2,1-2H3
• InChIKey: AXOQYAWBBDSEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[(3,3,3-^2H₃)propyl]-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: 5-methoxy-N-[(3,3,3-^2H₃)propyl]-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: N-Propyl-N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-2-thiopheneethanamine-d3; 2-(N-Propyl-N-2-thienylethylamino)-5-methoxytetralin-d3; N 0724-d3; rac-Rotigotine-d3 Methyl Ether

Database IDs

• PubChem SID: 164233536
• PubChem CID: 71752120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9033523
• LogD (pH = 7.4): 2.335308
• Log P: 5.3952026
• Molar Refractivity: 99.0402 cm^3
• Polarizability: 38.2382 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - R700717

Intermediate in the production of labelled Rotigotine