4-amino-N-methyl-N-(1-methylpiperidin-3-yl)benzamide

• ChemBase ID: 279248
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(N(C1CN(CCC1)C)C)c1ccc(N)cc1
• Canonical SMILES: CN1CCCC(C1)N(C(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C14H21N3O/c1-16-9-3-4-13(10-16)17(2)14(18)11-5-7-12(15)8-6-11/h5-8,13H,3-4,9-10,15H2,1-2H3
• InChIKey: GVMZVRSTIMEYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
• IUPAC Traditional name: 4-amino-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
• Synonyms: 4-amino-N-methyl-N-(1-methylpiperidin-3-yl)benzamide

Database IDs

• MDL Number: MFCD17356330
• PubChem SID: 164335158
• PubChem CID: 54595212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7083838
• LogD (pH = 7.4): 0.06804991
• Log P: 0.92652136
• Molar Refractivity: 74.8605 cm^3
• Polarizability: 27.987011 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%