2-N-cyclohexyl-2-N-ethylpyridine-2,3-diamine

• ChemBase ID: 48524
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: c1(N(C2CCCCC2)CC)ncccc1N
• Canonical SMILES: CCN(c1ncccc1N)C1CCCCC1
• InChI: InChI=1S/C13H21N3/c1-2-16(11-7-4-3-5-8-11)13-12(14)9-6-10-15-13/h6,9-11H,2-5,7-8,14H2,1H3
• InChIKey: PBJWXQXXAGFSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclohexyl-2-N-ethylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-cyclohexyl-2-N-ethylpyridine-2,3-diamine
• Synonyms: N2-Cyclohexyl-N2-ethyl-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD09737899
• PubChem SID: 162053287
• PubChem CID: 16791108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5898583
• LogD (pH = 7.4): 2.65222
• Log P: 2.7852273
• Molar Refractivity: 69.1064 cm^3
• Polarizability: 25.719788 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