N-benzyl-6-chloro-N-ethylpyrazin-2-amine

• ChemBase ID: 48424
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: n1c(N(Cc2ccccc2)CC)cncc1Cl
• Canonical SMILES: CCN(c1cncc(n1)Cl)Cc1ccccc1
• InChI: InChI=1S/C13H14ClN3/c1-2-17(10-11-6-4-3-5-7-11)13-9-15-8-12(14)16-13/h3-9H,2,10H2,1H3
• InChIKey: QAVLRKVJMOTSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloro-N-ethylpyrazin-2-amine
• IUPAC Traditional name: N-benzyl-6-chloro-N-ethylpyrazin-2-amine
• Synonyms: N-Benzyl-6-chloro-N-ethyl-2-pyrazinamine

Database IDs

• MDL Number: MFCD13561868
• PubChem SID: 162053187
• PubChem CID: 53410829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.145903
• LogD (pH = 7.4): 3.1459053
• Log P: 3.1459053
• Molar Refractivity: 71.7136 cm^3
• Polarizability: 26.734987 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false