5-bromo-3-methyl-N,N-bis(prop-2-en-1-yl)pyridin-2-amine

• ChemBase ID: 48623
• Molecular Formular: C12H15BrN2
• Molecular Mass: 267.1649
• Monoisotopic Mass: 266.04186049
• SMILES: c1(ncc(cc1C)Br)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1ncc(cc1C)Br)CC=C
• InChI: InChI=1S/C12H15BrN2/c1-4-6-15(7-5-2)12-10(3)8-11(13)9-14-12/h4-5,8-9H,1-2,6-7H2,3H3
• InChIKey: NLJLHZBYNVLLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-N,N-bis(prop-2-en-1-yl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-methyl-N,N-bis(prop-2-en-1-yl)pyridin-2-amine
• Synonyms: N,N-Diallyl-5-bromo-3-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13561917
• PubChem SID: 162053386
• PubChem CID: 53410665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0792766
• LogD (pH = 7.4): 4.2009344
• Log P: 4.2027483
• Molar Refractivity: 69.6326 cm^3
• Polarizability: 25.606606 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