N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine

• ChemBase ID: 831433
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: c1(c(ccc(c1)C)C)OCCNC1CNCCC1
• Canonical SMILES: Cc1ccc(c(c1)OCCNC1CCCNC1)C
• InChI: InChI=1S/C15H24N2O/c1-12-5-6-13(2)15(10-12)18-9-8-17-14-4-3-7-16-11-14/h5-6,10,14,16-17H,3-4,7-9,11H2,1-2H3
• InChIKey: KYGIRTAMYRQTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.664719
• LogD (pH = 7.4): 0.3549087
• Log P: 2.579175
• Molar Refractivity: 75.2636 cm^3
• Polarizability: 29.772018 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -2.13
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 5