5-bromo-4-methyl-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 49970
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: n1c(cc(c(c1)Br)C)NCc1ccncc1
• Canonical SMILES: Brc1cnc(cc1C)NCc1ccncc1
• InChI: InChI=1S/C12H12BrN3/c1-9-6-12(16-8-11(9)13)15-7-10-2-4-14-5-3-10/h2-6,8H,7H2,1H3,(H,15,16)
• InChIKey: QWENQUAITOORHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-methyl-N-(pyridin-4-ylmethyl)pyridin-2-amine
• Synonyms: 5-Bromo-4-methyl-N-(4-pyridinylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562800
• PubChem SID: 162054733
• PubChem CID: 53410223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0920022
• LogD (pH = 7.4): 2.6011972
• Log P: 2.6117837
• Molar Refractivity: 69.5281 cm^3
• Polarizability: 25.616653 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false