2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}acetamide

• ChemBase ID: 251382
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(Cc2ccc(CNC(=O)CCl)cc2)CCOCC1
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C14H19ClN2O2/c15-9-14(18)16-10-12-1-3-13(4-2-12)11-17-5-7-19-8-6-17/h1-4H,5-11H2,(H,16,18)
• InChIKey: LNHUNCNWUKRRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[4-(morpholin-4-ylmethyl)benzyl]acetamide

Database IDs

• MDL Number: MFCD08271822
• PubChem SID: 164307292
• PubChem CID: 7131769

CALCULATED PROPERTIES

• Acid pKa: 13.21603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35288286
• LogD (pH = 7.4): 1.0260382
• Log P: 1.178101
• Molar Refractivity: 76.3456 cm^3
• Polarizability: 29.58407 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%