2-amino-N-(4-methoxyphenyl)propanamide hydrochloride

• ChemBase ID: 50033
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(N)C.Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(N)C.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-7(11)10(13)12-8-3-5-9(14-2)6-4-8;/h3-7H,11H2,1-2H3,(H,12,13);1H
• InChIKey: DMVRKDGGQULUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methoxyphenyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(4-methoxyphenyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(4-methoxyphenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562842
• PubChem SID: 162054796
• PubChem CID: 56832264

CALCULATED PROPERTIES

• Acid pKa: 13.861686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8558342
• LogD (pH = 7.4): -0.1871317
• Log P: 0.6979193
• Molar Refractivity: 55.2378 cm^3
• Polarizability: 21.092043 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false