N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)propanamide

• ChemBase ID: 185428
• Molecular Formular: C13H25NO3
• Molecular Mass: 243.3425
• Monoisotopic Mass: 243.18344367
• SMILES: N(C1CC(OCC1)(C)C)(C(=O)CC)CCCO
• Canonical SMILES: OCCCN(C1CCOC(C1)(C)C)C(=O)CC
• InChI: InChI=1S/C13H25NO3/c1-4-12(16)14(7-5-8-15)11-6-9-17-13(2,3)10-11/h11,15H,4-10H2,1-3H3
• InChIKey: WMCLKPGRHOQJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-N-(3-hydroxypropyl)propanamide

Database IDs

• PubChem SID: 164241338
• PubChem CID: 5225971

CALCULATED PROPERTIES

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14578812
• LogD (pH = 7.4): 0.14579508
• Log P: 0.14579517
• Molar Refractivity: 67.5764 cm^3
• Polarizability: 26.476643 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds