4-[(4-chlorophenyl)(morpholin-4-yl)methyl]morpholine

• ChemBase ID: 60228
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: C(N1CCOCC1)(N1CCOCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C15H21ClN2O2/c16-14-3-1-13(2-4-14)15(17-5-9-19-10-6-17)18-7-11-20-12-8-18/h1-4,15H,5-12H2
• InChIKey: DAAKLUBLMJLRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)(morpholin-4-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-chlorophenyl)(morpholin-4-yl)methyl]morpholine
• Synonyms: 4,4'-[(4-Chlorophenyl)methylene]dimorpholine

Database IDs

• MDL Number: MFCD00103455
• PubChem SID: 162025969
• PubChem CID: 710520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3656557
• LogD (pH = 7.4): 2.4253917
• Log P: 2.426209
• Molar Refractivity: 80.3112 cm^3
• Polarizability: 31.74234 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false