2-{4-[(2,6-dichlorophenyl)methyl]morpholin-2-yl}ethan-1-amine

• ChemBase ID: 510579
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: c1(CN2CC(OCC2)CCN)c(Cl)cccc1Cl
• Canonical SMILES: NCCC1OCCN(C1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H18Cl2N2O/c14-12-2-1-3-13(15)11(12)9-17-6-7-18-10(8-17)4-5-16/h1-3,10H,4-9,16H2
• InChIKey: WIUXZUXFHSXODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,6-dichlorophenyl)methyl]morpholin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2,6-dichlorophenyl)methyl]morpholin-2-yl}ethanamine
• Synonyms: 2-[4-(2,6-dichlorobenzyl)morpholin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2227558
• LogD (pH = 7.4): -0.3357961
• Log P: 2.2269745
• Molar Refractivity: 75.7702 cm^3
• Polarizability: 29.983854 Å^3
• Polar Surface Area: 38.49 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: 1.92
• LOG S: -1.94
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4