3-amino-N-(2,4-dimethoxyphenyl)propanamide hydrochloride

• ChemBase ID: 123779
• Molecular Formular: C11H17ClN2O3
• Molecular Mass: 260.71728
• Monoisotopic Mass: 260.09277009
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1OC)OC.Cl
• InChI: InChI=1S/C11H16N2O3.ClH/c1-15-8-3-4-9(10(7-8)16-2)13-11(14)5-6-12;/h3-4,7H,5-6,12H2,1-2H3,(H,13,14);1H
• InChIKey: OFSNZOQADCCMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,4-dimethoxyphenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(2,4-dimethoxyphenyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(2,4-dimethoxyphenyl)propanamide hydrochloride

Database IDs

• PubChem SID: 162218132
• PubChem CID: 45918053

CALCULATED PROPERTIES

• Acid pKa: 12.766362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7255268
• LogD (pH = 7.4): -1.5026911
• Log P: 0.20849654
• Molar Refractivity: 61.9065 cm^3
• Polarizability: 23.623774 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl