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

• ChemBase ID: 48755
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C(=O)(N(CC1CCOCC1)C)C(N)C.Cl
• Canonical SMILES: CC(C(=O)N(CC1CCOCC1)C)N.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-8(11)10(13)12(2)7-9-3-5-14-6-4-9;/h8-9H,3-7,11H2,1-2H3;1H
• InChIKey: UEHKKKJAGWMLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562017
• PubChem SID: 162053518
• PubChem CID: 53409105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1668365
• LogD (pH = 7.4): -1.5373689
• Log P: -0.51651496
• Molar Refractivity: 55.4064 cm^3
• Polarizability: 21.854008 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