N-(5-amino-2-methoxyphenyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 14614
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(c(ccc(c1)N)OC)NC(=O)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CN1CCCC1)N
• InChI: InChI=1S/C13H19N3O2/c1-18-12-5-4-10(14)8-11(12)15-13(17)9-16-6-2-3-7-16/h4-5,8H,2-3,6-7,9,14H2,1H3,(H,15,17)
• InChIKey: YGLQQANJEBEQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(5-Amino-2-methoxy-phenyl)-2-pyrrolidin-1-yl-acetamide

Database IDs

• MDL Number: MFCD04035106
• PubChem SID: 160977921
• PubChem CID: 1132695

CALCULATED PROPERTIES

• Acid pKa: 11.949811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1572417
• LogD (pH = 7.4): 0.3325085
• Log P: 0.5216549
• Molar Refractivity: 73.0546 cm^3
• Polarizability: 27.032467 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false