(1-methoxypropan-2-yl)({[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl})amine

• ChemBase ID: 851937
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: c12c(c3ccc(CNC(COC)C)cc3)cccc1CNCC2
• Canonical SMILES: COCC(NCc1ccc(cc1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C20H26N2O/c1-15(14-23-2)22-12-16-6-8-17(9-7-16)19-5-3-4-18-13-21-11-10-20(18)19/h3-9,15,21-22H,10-14H2,1-2H3
• InChIKey: YZHJESZHVHXJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)({[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl})amine
• IUPAC Traditional name: (1-methoxypropan-2-yl)({[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl})amine
• Synonyms: (2-methoxy-1-methylethyl)[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1090388
• LogD (pH = 7.4): -0.5956454
• Log P: 3.1466568
• Molar Refractivity: 96.4621 cm^3
• Polarizability: 39.056984 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -2.94
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6