2-[4-(2-aminoethyl)phenoxy]-N-(3-methylphenyl)acetamide hydrochloride

• ChemBase ID: 262938
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: C(=O)(Nc1cc(ccc1)C)COc1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCC(=O)Nc1cccc(c1)C.Cl
• InChI: InChI=1S/C17H20N2O2.ClH/c1-13-3-2-4-15(11-13)19-17(20)12-21-16-7-5-14(6-8-16)9-10-18;/h2-8,11H,9-10,12,18H2,1H3,(H,19,20);1H
• InChIKey: WPFCWTRAMCOHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenoxy]-N-(3-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(2-aminoethyl)phenoxy]-N-(3-methylphenyl)acetamide hydrochloride
• Synonyms: 2-[4-(2-aminoethyl)phenoxy]-N-(3-methylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13195924
• PubChem SID: 164318848
• PubChem CID: 45792201

CALCULATED PROPERTIES

• Acid pKa: 12.583861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3554084
• LogD (pH = 7.4): 0.33114412
• Log P: 2.6557107
• Molar Refractivity: 85.1527 cm^3
• Polarizability: 32.379425 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%