N-ethyl-3-[(3-methoxypropyl)amino]propanamide

• ChemBase ID: 24505
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(CCNCCCOC)NCC
• Canonical SMILES: COCCCNCCC(=O)NCC
• InChI: InChI=1S/C9H20N2O2/c1-3-11-9(12)5-7-10-6-4-8-13-2/h10H,3-8H2,1-2H3,(H,11,12)
• InChIKey: GKJSRBLMIKDGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[(3-methoxypropyl)amino]propanamide
• IUPAC Traditional name: N-ethyl-3-[(3-methoxypropyl)amino]propanamide
• Synonyms: N-Ethyl-3-[(3-methoxypropyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687385
• PubChem SID: 160987812
• PubChem CID: 28307231

CALCULATED PROPERTIES

• Acid pKa: 16.250284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8862574
• LogD (pH = 7.4): -2.9309206
• Log P: -0.6913568
• Molar Refractivity: 52.8538 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false