dimethyl({[3-({methyl[3-(methylsulfanyl)propyl]amino}methyl)phenyl]methyl})amine

• ChemBase ID: 706350
• Molecular Formular: C15H26N2S
• Molecular Mass: 266.44534
• Monoisotopic Mass: 266.18166984
• SMILES: c1(CN(C)C)cc(CN(CCCSC)C)ccc1
• Canonical SMILES: CSCCCN(Cc1cccc(c1)CN(C)C)C
• InChI: InChI=1S/C15H26N2S/c1-16(2)12-14-7-5-8-15(11-14)13-17(3)9-6-10-18-4/h5,7-8,11H,6,9-10,12-13H2,1-4H3
• InChIKey: CYJRYEBDDRKYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[3-({methyl[3-(methylsulfanyl)propyl]amino}methyl)phenyl]methyl})amine
• IUPAC Traditional name: dimethyl({[3-({methyl[3-(methylsulfanyl)propyl]amino}methyl)phenyl]methyl})amine
• Synonyms: N-{3-[(dimethylamino)methyl]benzyl}-N-methyl-3-(methylthio)propan-1-amine

CALCULATED PROPERTIES

JChem

• Log P: 2.8642757
• Molar Refractivity: 84.9807 cm^3
• Polarizability: 33.07266 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.4582808
• LogD (pH = 7.4): -0.25656366

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -2.58
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 0