2-N-cyclohexyl-2-N-ethylpyridine-2,5-diamine

• ChemBase ID: 48334
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: c1(ncc(N)cc1)N(C1CCCCC1)CC
• Canonical SMILES: CCN(c1ccc(cn1)N)C1CCCCC1
• InChI: InChI=1S/C13H21N3/c1-2-16(12-6-4-3-5-7-12)13-9-8-11(14)10-15-13/h8-10,12H,2-7,14H2,1H3
• InChIKey: IDAKWHSCYIVXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclohexyl-2-N-ethylpyridine-2,5-diamine
• IUPAC Traditional name: 2-N-cyclohexyl-2-N-ethylpyridine-2,5-diamine
• Synonyms: N2-Cyclohexyl-N2-ethyl-2,5-pyridinediamine

Database IDs

• MDL Number: MFCD09731273
• PubChem SID: 162053097
• PubChem CID: 16784532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6519852
• LogD (pH = 7.4): 2.6810527
• Log P: 2.7852273
• Molar Refractivity: 69.1064 cm^3
• Polarizability: 25.718397 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false