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

• ChemBase ID: 50035
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(Nc1ccc(cc1)OC)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-14-9-4-2-8(3-5-9)12-10(13)6-7-11;/h2-5H,6-7,11H2,1H3,(H,12,13);1H
• InChIKey: DIPLWUPGXQMDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-methoxyphenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(4-methoxyphenyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(4-methoxyphenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562843
• PubChem SID: 162054798
• PubChem CID: 15558176

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.7208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5678573
• LogD (pH = 7.4): -1.3450255
• Log P: 0.3661678
• Molar Refractivity: 55.4433 cm^3
• Polarizability: 21.092186 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl