2-amino-2-methyl-N-(oxan-4-ylmethyl)propanamide hydrochloride

• ChemBase ID: 50063
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C(=O)(NCC1CCOCC1)C(N)(C)C.Cl
• Canonical SMILES: O=C(C(N)(C)C)NCC1CCOCC1.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,11)9(13)12-7-8-3-5-14-6-4-8;/h8H,3-7,11H2,1-2H3,(H,12,13);1H
• InChIKey: ROVXYGLBPANAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-N-(oxan-4-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-2-methyl-N-(oxan-4-ylmethyl)propanamide hydrochloride
• Synonyms: 2-Amino-2-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562869
• PubChem SID: 162054826
• PubChem CID: 53409027

CALCULATED PROPERTIES

• Acid pKa: 15.769038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0911205
• LogD (pH = 7.4): -1.5671933
• Log P: -0.30742514
• Molar Refractivity: 55.223 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false