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

• ChemBase ID: 24496
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C(=O)(CCNCCCO)NCC
• Canonical SMILES: OCCCNCCC(=O)NCC
• InChI: InChI=1S/C8H18N2O2/c1-2-10-8(12)4-6-9-5-3-7-11/h9,11H,2-7H2,1H3,(H,10,12)
• InChIKey: QHNNLJITCWKYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687377
• PubChem SID: 160987803
• PubChem CID: 28307206

CALCULATED PROPERTIES

• Acid pKa: 15.746141
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.487147
• LogD (pH = 7.4): -3.2986183
• Log P: -1.3344833
• Molar Refractivity: 48.1026 cm^3
• Polarizability: 18.831045 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false