2-N-benzyl-2-N-methylpyridine-2,3-diamine

• ChemBase ID: 48523
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(N(Cc2ccccc2)C)ncccc1N
• Canonical SMILES: CN(c1ncccc1N)Cc1ccccc1
• InChI: InChI=1S/C13H15N3/c1-16(10-11-6-3-2-4-7-11)13-12(14)8-5-9-15-13/h2-9H,10,14H2,1H3
• InChIKey: JUPIBUVTFBCMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09806561
• PubChem SID: 162053286
• PubChem CID: 20120766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1493313
• LogD (pH = 7.4): 2.2156146
• Log P: 2.353622
• Molar Refractivity: 67.9562 cm^3
• Polarizability: 25.00406 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