3-(4-amino-3-methylphenoxy)propanamide hydrochloride

• ChemBase ID: 270651
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(CCOc1cc(c(cc1)N)C)N.Cl
• Canonical SMILES: NC(=O)CCOc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-7-6-8(2-3-9(7)11)14-5-4-10(12)13;/h2-3,6H,4-5,11H2,1H3,(H2,12,13);1H
• InChIKey: NDNFLKNBQQKUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-3-methylphenoxy)propanamide hydrochloride
• IUPAC Traditional name: 3-(4-amino-3-methylphenoxy)propanamide hydrochloride
• Synonyms: 3-(4-amino-3-methylphenoxy)propanamide hydrochloride

Database IDs

• MDL Number: MFCD17480444
• PubChem SID: 164326561
• PubChem CID: 50988139

CALCULATED PROPERTIES

• Acid pKa: 16.339499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3109256
• LogD (pH = 7.4): 0.40675226
• Log P: 0.4081234
• Molar Refractivity: 54.869 cm^3
• Polarizability: 20.648159 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.321

Product Information

• Purity: 95%