3-(methylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 122389
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1C(=O)C(CCc2c1cccc2)NC
• Canonical SMILES: CNC1CCc2c(NC1=O)cccc2
• InChI: InChI=1S/C11H14N2O/c1-12-10-7-6-8-4-2-3-5-9(8)13-11(10)14/h2-5,10,12H,6-7H2,1H3,(H,13,14)
• InChIKey: XLOCQHQJJYDCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 3-(methylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 3-(methylamino)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Database IDs

• PubChem SID: 162216742
• PubChem CID: 16394910

CALCULATED PROPERTIES

• Acid pKa: 13.122046
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5134581
• LogD (pH = 7.4): 0.082176425
• Log P: 1.4158202
• Molar Refractivity: 56.7112 cm^3
• Polarizability: 21.527927 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true