N-{2-[benzyl(methyl)amino]ethyl}acetamide hydrochloride

• ChemBase ID: 249024
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(NCCN(Cc1ccccc1)C)C.Cl
• Canonical SMILES: CN(Cc1ccccc1)CCNC(=O)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-11(15)13-8-9-14(2)10-12-6-4-3-5-7-12;/h3-7H,8-10H2,1-2H3,(H,13,15);1H
• InChIKey: BDKDQHFUWABOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[benzyl(methyl)amino]ethyl}acetamide hydrochloride
• IUPAC Traditional name: N-{2-[benzyl(methyl)amino]ethyl}acetamide hydrochloride
• Synonyms: N-{2-[benzyl(methyl)amino]ethyl}acetamide hydrochloride

Database IDs

• PubChem SID: 164304934
• PubChem CID: 71758638

CALCULATED PROPERTIES

• Acid pKa: 16.217545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.731399
• LogD (pH = 7.4): 0.042405285
• Log P: 0.9365054
• Molar Refractivity: 61.9943 cm^3
• Polarizability: 24.117403 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%