5-bromo-N,3-dimethyl-N-(oxan-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 48642
• Molecular Formular: C13H19BrN2O
• Molecular Mass: 299.20676
• Monoisotopic Mass: 298.06807524
• SMILES: c1(ncc(cc1C)Br)N(CC1CCOCC1)C
• Canonical SMILES: Brc1cnc(c(c1)C)N(CC1CCOCC1)C
• InChI: InChI=1S/C13H19BrN2O/c1-10-7-12(14)8-15-13(10)16(2)9-11-3-5-17-6-4-11/h7-8,11H,3-6,9H2,1-2H3
• InChIKey: ZBCVSWWSLOEGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,3-dimethyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N,3-dimethyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD13561936
• PubChem SID: 162053405
• PubChem CID: 53410738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0077193
• LogD (pH = 7.4): 3.159676
• Log P: 3.1620357
• Molar Refractivity: 74.6007 cm^3
• Polarizability: 27.961884 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false