5-bromo-N-butyl-4-methylpyridin-2-amine

• ChemBase ID: 49298
• Molecular Formular: C10H15BrN2
• Molecular Mass: 243.1435
• Monoisotopic Mass: 242.04186049
• SMILES: n1c(cc(c(c1)Br)C)NCCCC
• Canonical SMILES: Cc1cc(NCCCC)ncc1Br
• InChI: InChI=1S/C10H15BrN2/c1-3-4-5-12-10-6-8(2)9(11)7-13-10/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: DCXGCUIAOPTDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-butyl-4-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-butyl-4-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-4-methyl-2-pyridinyl)-N-butylamine

Database IDs

• MDL Number: MFCD13562371
• PubChem SID: 162054061
• PubChem CID: 53410746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9910345
• LogD (pH = 7.4): 3.4189012
• Log P: 3.4288821
• Molar Refractivity: 60.946 cm^3
• Polarizability: 22.452942 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false