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

• ChemBase ID: 255651
• Molecular Formular: C7H14N6
• Molecular Mass: 182.22626
• Monoisotopic Mass: 182.12799448
• SMILES: c1(nc(nc(n1)CCN)N)N(C)C
• Canonical SMILES: NCCc1nc(nc(n1)N)N(C)C
• InChI: InChI=1S/C7H14N6/c1-13(2)7-11-5(3-4-8)10-6(9)12-7/h3-4,8H2,1-2H3,(H2,9,10,11,12)
• InChIKey: QDGBLOXMCOPNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(2-aminoethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(2-aminoethyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD09971630
• PubChem SID: 164311561
• PubChem CID: 602782

CALCULATED PROPERTIES

• Acid pKa: 16.033358
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0172114
• LogD (pH = 7.4): -1.7046443
• Log P: 0.2658651
• Molar Refractivity: 54.2261 cm^3
• Polarizability: 18.765514 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.893

Product Information

• Purity: 95%