2-amino-N-benzyl-N-ethyl-3-methylbutanamide hydrochloride

• ChemBase ID: 48840
• Molecular Formular: C14H23ClN2O
• Molecular Mass: 270.79822
• Monoisotopic Mass: 270.14989105
• SMILES: C(=O)(N(Cc1ccccc1)CC)C(N)C(C)C.Cl
• Canonical SMILES: CCN(C(=O)C(C(C)C)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H22N2O.ClH/c1-4-16(14(17)13(15)11(2)3)10-12-8-6-5-7-9-12;/h5-9,11,13H,4,10,15H2,1-3H3;1H
• InChIKey: ARDUONXIKOOVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-N-ethyl-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-benzyl-N-ethyl-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-benzyl-N-ethyl-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562089
• PubChem SID: 162053603
• PubChem CID: 56831855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.68866557
• LogD (pH = 7.4): 0.89612085
• Log P: 2.0304744
• Molar Refractivity: 70.4697 cm^3
• Polarizability: 27.807623 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false