4-(4-aminopyridin-3-yl)-N,N-dimethylbenzamide

• ChemBase ID: 797444
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(ccc(cc1)c1cnccc1N)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cnccc1N)C
• InChI: InChI=1S/C14H15N3O/c1-17(2)14(18)11-5-3-10(4-6-11)12-9-16-8-7-13(12)15/h3-9H,1-2H3,(H2,15,16)
• InChIKey: YTUJTOCXKLIWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminopyridin-3-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-aminopyridin-3-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-AMinopyridin-3-yl)-N,N-diMethylbenzaMide

Database IDs

• CAS Number: 1125429-67-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.110493995
• LogD (pH = 7.4): 0.06529774
• Log P: 0.8718652
• Molar Refractivity: 72.6095 cm^3
• Polarizability: 28.045202 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%