2-{[1-(4-propylphenyl)ethyl]amino}acetamide hydrochloride

• ChemBase ID: 263103
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: C(=O)(CNC(c1ccc(cc1)CCC)C)N.Cl
• Canonical SMILES: CCCc1ccc(cc1)C(NCC(=O)N)C.Cl
• InChI: InChI=1S/C13H20N2O.ClH/c1-3-4-11-5-7-12(8-6-11)10(2)15-9-13(14)16;/h5-8,10,15H,3-4,9H2,1-2H3,(H2,14,16);1H
• InChIKey: DXGJUBZLBBRZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-propylphenyl)ethyl]amino}acetamide hydrochloride
• IUPAC Traditional name: 2-{[1-(4-propylphenyl)ethyl]amino}acetamide hydrochloride
• Synonyms: 2-{[1-(4-propylphenyl)ethyl]amino}acetamide hydrochloride

Database IDs

• MDL Number: MFCD13195971
• PubChem SID: 164319013
• PubChem CID: 45792242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.67252284
• LogD (pH = 7.4): 1.0384351
• Log P: 2.021769
• Molar Refractivity: 65.8748 cm^3
• Polarizability: 25.881805 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.303381

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%