2-amino-N-benzyl-N-ethylacetamide hydrochloride

• ChemBase ID: 48726
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(N(Cc1ccccc1)CC)CN.Cl
• Canonical SMILES: CCN(C(=O)CN)Cc1ccccc1.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-2-13(11(14)8-12)9-10-6-4-3-5-7-10;/h3-7H,2,8-9,12H2,1H3;1H
• InChIKey: VTVONYYOTDOTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196039
• PubChem SID: 162053489
• PubChem CID: 45792298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9134597
• LogD (pH = 7.4): -0.22933206
• Log P: 0.57421505
• Molar Refractivity: 56.9802 cm^3
• Polarizability: 22.272625 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.058

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%