{2-[(2H-1,3-benzodioxol-4-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine

• ChemBase ID: 777275
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc2c1OCO2)Cc1cscc1)C
• InChI: InChI=1S/C17H22N2O2S/c1-18(2)7-8-19(10-14-6-9-22-12-14)11-15-4-3-5-16-17(15)21-13-20-16/h3-6,9,12H,7-8,10-11,13H2,1-2H3
• InChIKey: GMPLQRODLXGSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2H-1,3-benzodioxol-4-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(2H-1,3-benzodioxol-4-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• Synonyms: N-(1,3-benzodioxol-4-ylmethyl)-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21116577
• LogD (pH = 7.4): 1.3377008
• Log P: 3.0614357
• Molar Refractivity: 90.1051 cm^3
• Polarizability: 35.1294 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -3.38
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7