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

• ChemBase ID: 45447
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: N(c1c(cc(N)cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1OC)N
• InChI: InChI=1S/C10H14N2O2/c1-3-10(13)12-8-5-4-7(11)6-9(8)14-2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: MZWSGDHOSFVXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03906867
• PubChem SID: 162050210
• PubChem CID: 960644

CALCULATED PROPERTIES

• Acid pKa: 13.399358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91805553
• LogD (pH = 7.4): 0.9248076
• Log P: 0.9248948
• Molar Refractivity: 56.7115 cm^3
• Polarizability: 20.712526 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