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

• ChemBase ID: 50047
• Molecular Formular: C12H17BrN2O
• Molecular Mass: 285.18018
• Monoisotopic Mass: 284.05242517
• SMILES: n1c(cc(c(c1)Br)C)NCC1CCOCC1
• Canonical SMILES: Cc1cc(NCC2CCOCC2)ncc1Br
• InChI: InChI=1S/C12H17BrN2O/c1-9-6-12(15-8-11(9)13)14-7-10-2-4-16-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,14,15)
• InChIKey: OBOBPOLWLSMAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562853
• PubChem SID: 162054810
• PubChem CID: 53410225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0905685
• LogD (pH = 7.4): 2.5168514
• Log P: 2.5267699
• Molar Refractivity: 70.3659 cm^3
• Polarizability: 26.13986 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false