1,3-dimethyl-5-[(methylamino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 18576
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC)C
• Canonical SMILES: CNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C11H15N3O/c1-12-7-8-4-5-9-10(6-8)14(3)11(15)13(9)2/h4-6,12H,7H2,1-3H3
• InChIKey: RWUGXGZIXONRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[(methylamino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dimethyl-5-[(methylamino)methyl]-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dimethyl-5-methylaminomethyl-1,3-dihydro-benzoimidazol-2-one

Database IDs

• CAS Number: 881450-62-0
• MDL Number: MFCD07434398
• PubChem SID: 160981883
• PubChem CID: 6485904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3671064
• LogD (pH = 7.4): -1.2134423
• Log P: 0.79375696
• Molar Refractivity: 59.4746 cm^3
• Polarizability: 22.64398 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false