3-[(3-methoxypropyl)amino]-N-methylpropanamide

• ChemBase ID: 24504
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C(=O)(CCNCCCOC)NC
• Canonical SMILES: COCCCNCCC(=O)NC
• InChI: InChI=1S/C8H18N2O2/c1-9-8(11)4-6-10-5-3-7-12-2/h10H,3-7H2,1-2H3,(H,9,11)
• InChIKey: MEIHFESSCGSKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypropyl)amino]-N-methylpropanamide
• IUPAC Traditional name: 3-[(3-methoxypropyl)amino]-N-methylpropanamide
• Synonyms: 3-[(3-Methoxypropyl)amino]-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687384
• PubChem SID: 160987811
• PubChem CID: 28307229

CALCULATED PROPERTIES

• Acid pKa: 16.312021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.243066
• LogD (pH = 7.4): -3.2877352
• Log P: -1.0481647
• Molar Refractivity: 48.1052 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false