1-benzyl-1,3-diazinane

• ChemBase ID: 13375
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: C1CNCN(C1)Cc1ccccc1
• Canonical SMILES: C1CCN(CN1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13/h1-3,5-6,12H,4,7-10H2
• InChIKey: KOSJUMIQLLFOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,3-diazinane
• IUPAC Traditional name: 1-benzyl-1,3-diazinane
• Synonyms: 1-Benzyl-hexahydro-pyrimidine

Database IDs

• MDL Number: MFCD03694904
• PubChem SID: 160976682
• PubChem CID: 753786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8171807
• LogD (pH = 7.4): 1.0291752
• Log P: 1.548775
• Molar Refractivity: 55.031 cm^3
• Polarizability: 21.90634 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, STORED UNDER ARGON
• TSCA Listed: false