2-N-benzylpyridine-2,5-diamine

• ChemBase ID: 307700
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(NCc2ccccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C12H13N3/c13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9H,8,13H2,(H,14,15)
• InChIKey: RXIMIBAZIQKSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-benzylpyridine-2,5-diamine
• IUPAC Traditional name: 2-N-benzylpyridine-2,5-diamine
• Synonyms: N~2~-benzylpyridine-2,5-diamine

Database IDs

• CAS Number: 21630-48-8
• MDL Number: MFCD03939078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49756637
• LogD (pH = 7.4): 1.5703874
• Log P: 1.7183563
• Molar Refractivity: 63.7214 cm^3
• Polarizability: 23.157492 Å^3
• Polar Surface Area: 50.94 Å^2