2-amino-N-(2-methoxyethyl)-3-methylbutanamide hydrochloride

• ChemBase ID: 49518
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: C(=O)(C(N)C(C)C)NCCOC.Cl
• Canonical SMILES: COCCNC(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-6(2)7(9)8(11)10-4-5-12-3;/h6-7H,4-5,9H2,1-3H3,(H,10,11);1H
• InChIKey: CZYGUOMOQZTXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methoxyethyl)-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2-methoxyethyl)-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-(2-methoxyethyl)-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562512
• PubChem SID: 162054281
• PubChem CID: 56832082

CALCULATED PROPERTIES

• Acid pKa: 15.814864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0444374
• LogD (pH = 7.4): -1.4626824
• Log P: -0.32145816
• Molar Refractivity: 47.2553 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false