2-amino-N-benzyl-N,3-dimethylbutanamide hydrochloride

• ChemBase ID: 48834
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: C(=O)(N(Cc1ccccc1)C)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N(Cc1ccccc1)C)C(C)C.Cl
• InChI: InChI=1S/C13H20N2O.ClH/c1-10(2)12(14)13(16)15(3)9-11-7-5-4-6-8-11;/h4-8,10,12H,9,14H2,1-3H3;1H
• InChIKey: OTNFRYBEZJMOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-N,3-dimethylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-benzyl-N,3-dimethylbutanamide hydrochloride
• Synonyms: 2-Amino-N-benzyl-N,3-dimethylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562083
• PubChem SID: 162053597
• PubChem CID: 56831853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0456358
• LogD (pH = 7.4): 0.5390237
• Log P: 1.6736666
• Molar Refractivity: 65.7211 cm^3
• Polarizability: 25.962353 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false