N-(2-methoxyphenyl)-2-(propylamino)acetamide hydrochloride

• ChemBase ID: 233124
• Molecular Formular: C12H19ClN2O2
• Molecular Mass: 258.74446
• Monoisotopic Mass: 258.11350554
• SMILES: N(c1c(OC)cccc1)C(=O)CNCCC.Cl
• Canonical SMILES: CCCNCC(=O)Nc1ccccc1OC.Cl
• InChI: InChI=1S/C12H18N2O2.ClH/c1-3-8-13-9-12(15)14-10-6-4-5-7-11(10)16-2;/h4-7,13H,3,8-9H2,1-2H3,(H,14,15);1H
• InChIKey: DVIXNBYBEUIZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-2-(propylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2-methoxyphenyl)-2-(propylamino)acetamide hydrochloride
• Synonyms: N-(2-methoxyphenyl)-2-(propylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286206
• PubChem SID: 164289034
• PubChem CID: 18778090

CALCULATED PROPERTIES

• Acid pKa: 12.022185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4616433
• LogD (pH = 7.4): 0.15468843
• Log P: 1.4410658
• Molar Refractivity: 64.7911 cm^3
• Polarizability: 24.775606 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%
• Salt Data: HCl