[1-(2,6-dimethylphenoxy)propan-2-yl][1-(methylsulfanyl)propan-2-yl]amine

• ChemBase ID: 791037
• Molecular Formular: C15H25NOS
• Molecular Mass: 267.4301
• Monoisotopic Mass: 267.16568543
• SMILES: c1(OCC(NC(CSC)C)C)c(cccc1C)C
• Canonical SMILES: CSCC(NC(COc1c(C)cccc1C)C)C
• InChI: InChI=1S/C15H25NOS/c1-11-7-6-8-12(2)15(11)17-9-13(3)16-14(4)10-18-5/h6-8,13-14,16H,9-10H2,1-5H3
• InChIKey: SCBFLUCRSJJJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,6-dimethylphenoxy)propan-2-yl][1-(methylsulfanyl)propan-2-yl]amine
• IUPAC Traditional name: [1-(2,6-dimethylphenoxy)propan-2-yl][1-(methylsulfanyl)propan-2-yl]amine
• Synonyms: 1-(2,6-dimethylphenoxy)-N-[1-methyl-2-(methylthio)ethyl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9510963
• LogD (pH = 7.4): 2.1405396
• Log P: 4.1035333
• Molar Refractivity: 81.2915 cm^3
• Polarizability: 32.03986 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -3.64
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7