2-(methylamino)-N-(oxolan-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 49724
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(NCC1OCCC1)CNC.Cl
• Canonical SMILES: CNCC(=O)NCC1CCCO1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-9-6-8(11)10-5-7-3-2-4-12-7;/h7,9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: NJMVUNKCVLTUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(oxolan-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(oxolan-2-ylmethyl)acetamide hydrochloride
• Synonyms: 2-(Methylamino)-N-(tetrahydro-2-furanylmethyl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562635
• PubChem SID: 162054487
• PubChem CID: 53408807

CALCULATED PROPERTIES

• Acid pKa: 15.6597595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8507264
• LogD (pH = 7.4): -2.2942412
• Log P: -0.8795727
• Molar Refractivity: 45.7516 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false