2-amino-3-methyl-N-(oxan-4-ylmethyl)butanamide hydrochloride

• ChemBase ID: 50062
• Molecular Formular: C11H23ClN2O2
• Molecular Mass: 250.76552
• Monoisotopic Mass: 250.14480567
• SMILES: C(=O)(NCC1CCOCC1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)NCC1CCOCC1)C(C)C.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/c1-8(2)10(12)11(14)13-7-9-3-5-15-6-4-9;/h8-10H,3-7,12H2,1-2H3,(H,13,14);1H
• InChIKey: CHWFXYJFBOISKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-(oxan-4-ylmethyl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-N-(oxan-4-ylmethyl)butanamide hydrochloride
• Synonyms: 2-Amino-3-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD13562868
• PubChem SID: 162054825
• PubChem CID: 53409037

CALCULATED PROPERTIES

• Acid pKa: 15.860555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.575695
• LogD (pH = 7.4): -0.99395543
• Log P: 0.1473042
• Molar Refractivity: 59.5053 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false