2-chloro-N-{[4-(2-methylpropyl)morpholin-2-yl]methyl}acetamide

• ChemBase ID: 249876
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: N1(CC(OCC1)CNC(=O)CCl)CC(C)C
• Canonical SMILES: ClCC(=O)NCC1OCCN(C1)CC(C)C
• InChI: InChI=1S/C11H21ClN2O2/c1-9(2)7-14-3-4-16-10(8-14)6-13-11(15)5-12/h9-10H,3-8H2,1-2H3,(H,13,15)
• InChIKey: LIZVBNZWIHFDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(2-methylpropyl)morpholin-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(2-methylpropyl)morpholin-2-yl]methyl}acetamide
• Synonyms: 2-chloro-N-[(4-isobutylmorpholin-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD07323300
• PubChem SID: 164305786
• PubChem CID: 4962763

CALCULATED PROPERTIES

• Acid pKa: 13.440356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.26188
• LogD (pH = 7.4): 0.4160765
• Log P: 0.83494586
• Molar Refractivity: 64.6238 cm^3
• Polarizability: 25.548155 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%