2-amino-N-benzyl-N,2-dimethylpropanamide hydrochloride

• ChemBase ID: 48863
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(N(Cc1ccccc1)C)C(N)(C)C.Cl
• Canonical SMILES: CN(C(=O)C(N)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-12(2,13)11(15)14(3)9-10-7-5-4-6-8-10;/h4-8H,9,13H2,1-3H3;1H
• InChIKey: KDIWDBAPKLKFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562112
• PubChem SID: 162053626
• PubChem CID: 56831869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.561594
• LogD (pH = 7.4): -0.034124624
• Log P: 1.2189372
• Molar Refractivity: 61.4388 cm^3
• Polarizability: 24.117334 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false