3-[ethyl(methyl)amino]-1-hydroxy-2-methyl-2,5-dihydro-1H-2-benzazepin-5-one

• ChemBase ID: 202113
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C1(=CC(=O)c2c(C(N1C)O)cccc2)N(CC)C
• Canonical SMILES: CCN(C1=CC(=O)c2c(C(N1C)O)cccc2)C
• InChI: InChI=1S/C14H18N2O2/c1-4-15(2)13-9-12(17)10-7-5-6-8-11(10)14(18)16(13)3/h5-9,14,18H,4H2,1-3H3
• InChIKey: XWEJVEYSIKIMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(methyl)amino]-1-hydroxy-2-methyl-2,5-dihydro-1H-2-benzazepin-5-one
• IUPAC Traditional name: 3-[ethyl(methyl)amino]-1-hydroxy-2-methyl-1H-2-benzazepin-5-one

Database IDs

• PubChem SID: 164258023
• PubChem CID: 4272109

CALCULATED PROPERTIES

• Acid pKa: 12.583503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7291042
• LogD (pH = 7.4): 2.0689337
• Log P: 2.0755615
• Molar Refractivity: 82.1514 cm^3
• Polarizability: 27.023119 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds