N-[(4-benzylmorpholin-2-yl)methyl]-2-chloroacetamide

• ChemBase ID: 234906
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(CC(OCC1)CNC(=O)CCl)Cc1ccccc1
• Canonical SMILES: ClCC(=O)NCC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19ClN2O2/c15-8-14(18)16-9-13-11-17(6-7-19-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,18)
• InChIKey: HSJGTWKXELOOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-benzylmorpholin-2-yl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(4-benzylmorpholin-2-yl)methyl]-2-chloroacetamide
• Synonyms: N-[(4-benzylmorpholin-2-yl)methyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06357448
• PubChem SID: 164290816
• PubChem CID: 3554697

CALCULATED PROPERTIES

• Acid pKa: 13.333538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.016860647
• LogD (pH = 7.4): 1.2149357
• Log P: 1.3151158
• Molar Refractivity: 75.4922 cm^3
• Polarizability: 29.588924 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%