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

• ChemBase ID: 178273
• Molecular Formular: C17H22ClNOS
• Molecular Mass: 323.88068
• Monoisotopic Mass: 323.11106301
• SMILES: c1cc(c2c(c1)CC(CC2)NCCc1cccs1)OC.Cl
• Canonical SMILES: COc1cccc2c1CCC(C2)NCCc1cccs1.Cl
• InChI: InChI=1S/C17H21NOS.ClH/c1-19-17-6-2-4-13-12-14(7-8-16(13)17)18-10-9-15-5-3-11-20-15;/h2-6,11,14,18H,7-10,12H2,1H3;1H
• InChIKey: BNVOOCGMHFSIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• IUPAC Traditional name: 5-methoxy-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• Synonyms: rac-N-(1,2,3,4-Tetrahydro-5-methoxy-2-naphthalenyl)-2-thiopheneethanamine Hydrochloride

Database IDs

• CAS Number: 102120-96-7
• PubChem SID: 164234183
• PubChem CID: 13564363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90206826
• LogD (pH = 7.4): 1.3800457
• Log P: 4.1328244
• Molar Refractivity: 84.4729 cm^3
• Polarizability: 32.705116 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Purple Solid

DETAILS

Toronto Research Chemicals - T291450

Intermediate in the production of Rotigotin