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

• ChemBase ID: 14619
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(NC(=O)CN2CCC(CC2)C)c(cc(cc1)N)C
• Canonical SMILES: CC1CCN(CC1)CC(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C15H23N3O/c1-11-5-7-18(8-6-11)10-15(19)17-14-4-3-13(16)9-12(14)2/h3-4,9,11H,5-8,10,16H2,1-2H3,(H,17,19)
• InChIKey: KWXJNDJYYJHGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436090-56-1
• MDL Number: MFCD03434390
• PubChem SID: 160977926
• PubChem CID: 858297

CALCULATED PROPERTIES

• Acid pKa: 15.20527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11438519
• LogD (pH = 7.4): 1.5485455
• Log P: 1.9243354
• Molar Refractivity: 80.7822 cm^3
• Polarizability: 29.961031 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