5-bromo-N-butyl-N,3-dimethylpyridin-2-amine

• ChemBase ID: 48621
• Molecular Formular: C11H17BrN2
• Molecular Mass: 257.17008
• Monoisotopic Mass: 256.05751055
• SMILES: c1(ncc(cc1C)Br)N(CCCC)C
• Canonical SMILES: CCCCN(c1ncc(cc1C)Br)C
• InChI: InChI=1S/C11H17BrN2/c1-4-5-6-14(3)11-9(2)7-10(12)8-13-11/h7-8H,4-6H2,1-3H3
• InChIKey: SLURVSBSWBTFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-butyl-N,3-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-butyl-N,3-dimethylpyridin-2-amine
• Synonyms: 5-Bromo-N-butyl-N,3-dimethyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13561915
• PubChem SID: 162053384
• PubChem CID: 53410234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9090087
• LogD (pH = 7.4): 4.0617733
• Log P: 4.064148
• Molar Refractivity: 65.1808 cm^3
• Polarizability: 24.277216 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false