2-amino-N-benzyl-N-ethylpropanamide hydrochloride

• ChemBase ID: 48754
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(N(Cc1ccccc1)CC)C(N)C.Cl
• Canonical SMILES: CCN(C(=O)C(N)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-3-14(12(15)10(2)13)9-11-7-5-4-6-8-11;/h4-8,10H,3,9,13H2,1-2H3;1H
• InChIKey: RWTXTPDYEILBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562016
• PubChem SID: 162053517
• PubChem CID: 53409084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5069498
• LogD (pH = 7.4): 0.12272688
• Log P: 1.1429793
• Molar Refractivity: 61.4741 cm^3
• Polarizability: 24.117332 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