5-bromo-3-methyl-N,N-dipropylpyridin-2-amine

• ChemBase ID: 48632
• Molecular Formular: C12H19BrN2
• Molecular Mass: 271.19666
• Monoisotopic Mass: 270.07316062
• SMILES: c1(ncc(cc1C)Br)N(CCC)CCC
• Canonical SMILES: CCCN(c1ncc(cc1C)Br)CCC
• InChI: InChI=1S/C12H19BrN2/c1-4-6-15(7-5-2)12-10(3)8-11(13)9-14-12/h8-9H,4-7H2,1-3H3
• InChIKey: QUBQCFJIRIPCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-N,N-dipropylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-methyl-N,N-dipropylpyridin-2-amine
• Synonyms: 5-Bromo-3-methyl-N,N-dipropyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13561926
• PubChem SID: 162053395
• PubChem CID: 53410204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3535542
• LogD (pH = 7.4): 4.4967127
• Log P: 4.4989095
• Molar Refractivity: 69.8524 cm^3
• Polarizability: 26.104034 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false