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

• ChemBase ID: 123922
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: N(C(=O)CCN)c1c(OC)cccc1.Cl
• Canonical SMILES: NCCC(=O)Nc1ccccc1OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-14-9-5-3-2-4-8(9)12-10(13)6-7-11;/h2-5H,6-7,11H2,1H3,(H,12,13);1H
• InChIKey: DUJQPMGOHOVIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-methoxyphenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(2-methoxyphenyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(2-methoxyphenyl)propanamide hydrochloride

Database IDs

• PubChem SID: 162218275
• PubChem CID: 50944185

CALCULATED PROPERTIES

• Acid pKa: 12.45337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.567854
• LogD (pH = 7.4): -1.3450143
• Log P: 0.3661678
• Molar Refractivity: 55.4433 cm^3
• Polarizability: 21.094213 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl