2-N-butyl-2-N-methylpyridine-2,3-diamine

• ChemBase ID: 48510
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1(ncccc1N)N(CCCC)C
• Canonical SMILES: CCCCN(c1ncccc1N)C
• InChI: InChI=1S/C10H17N3/c1-3-4-8-13(2)10-9(11)6-5-7-12-10/h5-7H,3-4,8,11H2,1-2H3
• InChIKey: XXRPJFLJAIAIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-butyl-2-N-methylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-butyl-2-N-methylpyridine-2,3-diamine
• Synonyms: N2-Butyl-N2-methyl-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD09812485
• PubChem SID: 162053273
• PubChem CID: 20119246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7261442
• LogD (pH = 7.4): 1.8011299
• Log P: 1.9530479
• Molar Refractivity: 57.2172 cm^3
• Polarizability: 20.92064 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false