N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase ID: 492671
• Molecular Formular: C12H26N2O2S
• Molecular Mass: 262.41204
• Monoisotopic Mass: 262.17149908
• SMILES: S(=O)(=O)(N(CCNC1CC(CCC1)(C)C)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC1CCCC(C1)(C)C
• InChI: InChI=1S/C12H26N2O2S/c1-12(2)7-5-6-11(10-12)13-8-9-14(3)17(4,15)16/h11,13H,5-10H2,1-4H3
• InChIKey: HIJBVWJQEDNTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide
• Synonyms: N-{2-[(3,3-dimethylcyclohexyl)amino]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2477305
• LogD (pH = 7.4): -1.202704
• Log P: 0.93403596
• Molar Refractivity: 70.6226 cm^3
• Polarizability: 28.942606 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -2.31
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4