dimethyl({1-[3-({methyl[2-(methylsulfanyl)ethyl]amino}methyl)phenyl]ethyl})amine

• ChemBase ID: 589830
• Molecular Formular: C15H26N2S
• Molecular Mass: 266.44534
• Monoisotopic Mass: 266.18166984
• SMILES: c1(C(N(C)C)C)cc(CN(CCSC)C)ccc1
• Canonical SMILES: CSCCN(Cc1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C15H26N2S/c1-13(16(2)3)15-8-6-7-14(11-15)12-17(4)9-10-18-5/h6-8,11,13H,9-10,12H2,1-5H3
• InChIKey: ATGDWWQVAGOCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({1-[3-({methyl[2-(methylsulfanyl)ethyl]amino}methyl)phenyl]ethyl})amine
• IUPAC Traditional name: dimethyl({1-[3-({methyl[2-(methylsulfanyl)ethyl]amino}methyl)phenyl]ethyl})amine
• Synonyms: N,N-dimethyl-1-[3-({methyl[2-(methylthio)ethyl]amino}methyl)phenyl]ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.03
• LOG S: -2.72
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2

JChem

• LogD (pH = 5.5): -3.1929846
• LogD (pH = 7.4): 0.008191096
• Log P: 3.0649836
• Molar Refractivity: 84.6881 cm^3
• Polarizability: 33.07262 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0