2-N-benzyl-2-N-ethylpyridine-2,3-diamine

• ChemBase ID: 48529
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(N(Cc2ccccc2)CC)ncccc1N
• Canonical SMILES: CCN(c1ncccc1N)Cc1ccccc1
• InChI: InChI=1S/C14H17N3/c1-2-17(11-12-7-4-3-5-8-12)14-13(15)9-6-10-16-14/h3-10H,2,11,15H2,1H3
• InChIKey: MXRIQTBJSRKZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11195376
• PubChem SID: 162053292
• PubChem CID: 28846089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5218318
• LogD (pH = 7.4): 2.581052
• Log P: 2.71043
• Molar Refractivity: 72.7048 cm^3
• Polarizability: 26.849886 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