1-methyl-3-[(methylamino)methyl]-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase ID: 119730
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c1(=O)n(c2c(cc1CNC)cccc2)C.Cl
• Canonical SMILES: CNCc1cc2ccccc2n(c1=O)C.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-13-8-10-7-9-5-3-4-6-11(9)14(2)12(10)15;/h3-7,13H,8H2,1-2H3;1H
• InChIKey: DFPDEOSIXCZPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(methylamino)methyl]-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 1-methyl-3-[(methylamino)methyl]quinolin-2-one hydrochloride
• Synonyms: 1-methyl-3-((methylamino)methyl)quinolin-2(1H)-one hydrochloride

Database IDs

• PubChem SID: 162107998
• PubChem CID: 51051795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1178622
• LogD (pH = 7.4): -0.6193988
• Log P: 0.9016863
• Molar Refractivity: 60.959 cm^3
• Polarizability: 23.207207 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds