1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 10522
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1N(CCC(C1)NCCOC)C(=O)C
• Canonical SMILES: COCCNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C10H20N2O2/c1-9(13)12-6-3-10(4-7-12)11-5-8-14-2/h10-11H,3-8H2,1-2H3
• InChIKey: RMJGIXARLGOLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-Acetyl-N-(methoxyethyl)piperidin-4-amine; 1-Acetyl-4-[(2-methoxyethyl)amino]piperidine

Database IDs

• CAS Number: 39512-59-9
• MDL Number: MFCD03452783
• PubChem SID: 160973829
• PubChem CID: 2761031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1902905
• LogD (pH = 7.4): -3.3137846
• Log P: -0.98615354
• Molar Refractivity: 55.4592 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-171°C/1mm; 92-97°C/0.15mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false