4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)(2H4)ethyl]aniline

• ChemBase ID: 167608
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1c(c(cc2c1CCN(C2)CCc1ccc(cc1)N)OC)OC
• Canonical SMILES: COc1cc2CN(CCc3ccc(cc3)N)CCc2cc1OC
• InChI: InChI=1S/C19H24N2O2/c1-22-18-11-15-8-10-21(13-16(15)12-19(18)23-2)9-7-14-3-5-17(20)6-4-14/h3-6,11-12H,7-10,13,20H2,1-2H3
• InChIKey: DGOOLMGPMIHRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)(^2H₄)ethyl]aniline
• IUPAC Traditional name: 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)(^2H₄)ethyl]aniline
• Synonyms: [4-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]amine-d4; 4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]benzenamine-d4

Database IDs

• PubChem SID: 162261741
• PubChem CID: 71316166

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.012667829
• LogD (pH = 7.4): 1.8033583
• Log P: 2.823397
• Molar Refractivity: 94.9047 cm^3
• Polarizability: 36.034298 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-White Solid