N-[5-(2-phenylethyl)-1,3,5-triazinan-2-ylidene]-1,3-benzoxazol-2-amine

• ChemBase ID: 61121
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(/N=C/2\NCN(CN2)CCc2ccccc2)nc2c(o1)cccc2
• Canonical SMILES: c1ccc(cc1)CCN1CN/C(=N/c2nc3c(o2)cccc3)/NC1
• InChI: InChI=1S/C18H19N5O/c1-2-6-14(7-3-1)10-11-23-12-19-17(20-13-23)22-18-21-15-8-4-5-9-16(15)24-18/h1-9H,10-13H2,(H2,19,20,21,22)
• InChIKey: DWOFIMUFCYMGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-phenylethyl)-1,3,5-triazinan-2-ylidene]-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-[5-(2-phenylethyl)-1,3,5-triazinan-2-ylidene]-1,3-benzoxazol-2-amine
• Synonyms: N-[5-(2-Phenylethyl)-1,3,5-triazinan-2-ylidene]-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD19103629
• PubChem SID: 162026862
• PubChem CID: 664281

CALCULATED PROPERTIES

• Acid pKa: 18.2098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4370475
• LogD (pH = 7.4): 3.0888493
• Log P: 3.1121356
• Molar Refractivity: 92.8567 cm^3
• Polarizability: 36.34786 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false