2-amino-N,2-dimethyl-N-(oxan-4-ylmethyl)propanamide hydrochloride

• ChemBase ID: 48870
• Molecular Formular: C11H23ClN2O2
• Molecular Mass: 250.76552
• Monoisotopic Mass: 250.14480567
• SMILES: C(=O)(N(CC1CCOCC1)C)C(N)(C)C.Cl
• Canonical SMILES: CN(C(=O)C(N)(C)C)CC1CCOCC1.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/c1-11(2,12)10(14)13(3)8-9-4-6-15-7-5-9;/h9H,4-8,12H2,1-3H3;1H
• InChIKey: TVPKOQGGLNLNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562119
• PubChem SID: 162053633
• PubChem CID: 53409045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8644366
• LogD (pH = 7.4): -1.3371409
• Log P: -0.08374906
• Molar Refractivity: 60.1197 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false