(2-{bis[(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine

• ChemBase ID: 315806
• Molecular Formular: C16H24N2S2
• Molecular Mass: 308.50516
• Monoisotopic Mass: 308.13809078
• SMILES: c1(c(ccs1)C)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1sccc1C)C
• InChI: InChI=1S/C16H24N2S2/c1-13-5-9-19-15(13)11-18(8-7-17(3)4)12-16-14(2)6-10-20-16/h5-6,9-10H,7-8,11-12H2,1-4H3
• InChIKey: CCFDQDNXLOYPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{bis[(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{bis[(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• Synonyms: N,N-dimethyl-N',N'-bis[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9234572
• LogD (pH = 7.4): 2.502237
• Log P: 4.510366
• Molar Refractivity: 91.0946 cm^3
• Polarizability: 34.837704 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.34
• LOG S: -4.15
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7