N-(4-amino-2-methylphenyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 14618
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(NC(=O)CN2CCCC2)c(cc(cc1)N)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)CN1CCCC1
• InChI: InChI=1S/C13H19N3O/c1-10-8-11(14)4-5-12(10)15-13(17)9-16-6-2-3-7-16/h4-5,8H,2-3,6-7,9,14H2,1H3,(H,15,17)
• InChIKey: NGMMOWLGEFIAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(4-Amino-2-methyl-phenyl)-2-pyrrolidin-1-yl-acetamide

Database IDs

• CAS Number: 933735-22-9
• MDL Number: MFCD03434388
• PubChem SID: 160977925
• PubChem CID: 858296

CALCULATED PROPERTIES

• Acid pKa: 15.20527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8048772
• LogD (pH = 7.4): 0.8411432
• Log P: 1.1927476
• Molar Refractivity: 71.6326 cm^3
• Polarizability: 26.275023 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false