N-(5-amino-2-methoxyphenyl)propanamide

• ChemBase ID: 22817
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(NC(=O)CC)cc(N)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C10H14N2O2/c1-3-10(13)12-8-6-7(11)4-5-9(8)14-2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: VIADYJCEFAGKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)propanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)propanamide

Database IDs

• CAS Number: 169321-23-7
• MDL Number: MFCD08685820
• PubChem SID: 160986124
• PubChem CID: 16481153

CALCULATED PROPERTIES

• Acid pKa: 12.425842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8591889
• LogD (pH = 7.4): 0.923998
• Log P: 0.9248948
• Molar Refractivity: 56.7115 cm^3
• Polarizability: 20.712328 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