6-(3-aminophenoxymethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 269447
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c1(nc(nc(n1)COc1cc(N)ccc1)N)N(C)C
• Canonical SMILES: Nc1nc(COc2cccc(c2)N)nc(n1)N(C)C
• InChI: InChI=1S/C12H16N6O/c1-18(2)12-16-10(15-11(14)17-12)7-19-9-5-3-4-8(13)6-9/h3-6H,7,13H2,1-2H3,(H2,14,15,16,17)
• InChIKey: MBQHSDXUIANPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-aminophenoxymethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(3-aminophenoxymethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-[(3-aminophenoxy)methyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD12856647
• PubChem SID: 164325357
• PubChem CID: 50988947

CALCULATED PROPERTIES

• Acid pKa: 15.6599045
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6699111
• LogD (pH = 7.4): 1.6917213
• Log P: 1.6920044
• Molar Refractivity: 76.8295 cm^3
• Polarizability: 26.881796 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.469

Product Information

• Purity: 95%