4-amino-N-methyl-N-(oxan-4-yl)benzamide

• ChemBase ID: 235165
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N(C1CCOCC1)C)c1ccc(N)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N)C1CCOCC1
• InChI: InChI=1S/C13H18N2O2/c1-15(12-6-8-17-9-7-12)13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9,14H2,1H3
• InChIKey: GTFRQKABUVBOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-N-(oxan-4-yl)benzamide
• IUPAC Traditional name: 4-amino-N-methyl-N-(oxan-4-yl)benzamide
• Synonyms: 4-amino-N-methyl-N-(oxan-4-yl)benzamide

Database IDs

• MDL Number: MFCD12089001
• PubChem SID: 164291075
• PubChem CID: 22010941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40017584
• LogD (pH = 7.4): 0.4034564
• Log P: 0.40349838
• Molar Refractivity: 68.1057 cm^3
• Polarizability: 25.31503 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.478

Product Information

• Purity: 95%