3-methyl-1-phenyl-1,2-diazinane

• ChemBase ID: 306975
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(NC(CCC1)C)c1ccccc1
• Canonical SMILES: CC1CCCN(N1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-10-6-5-9-13(12-10)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3
• InChIKey: LKXOGCXRDABXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1,2-diazinane
• IUPAC Traditional name: 3-methyl-1-phenyl-1,2-diazinane
• Synonyms: 3-methyl-1-phenylhexahydropyridazine

Database IDs

• CAS Number: 39998-48-6
• MDL Number: MFCD08059798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2022071
• LogD (pH = 7.4): 2.3726337
• Log P: 2.457853
• Molar Refractivity: 75.8573 cm^3
• Polarizability: 21.397034 Å^3
• Polar Surface Area: 15.27 Å^2