5-bromo-N-butyl-N,4-dimethylpyridin-2-amine

• ChemBase ID: 48292
• Molecular Formular: C11H17BrN2
• Molecular Mass: 257.17008
• Monoisotopic Mass: 256.05751055
• SMILES: c1(ncc(c(c1)C)Br)N(CCCC)C
• Canonical SMILES: CN(c1cc(C)c(cn1)Br)CCCC
• InChI: InChI=1S/C11H17BrN2/c1-4-5-6-14(3)11-7-9(2)10(12)8-13-11/h7-8H,4-6H2,1-3H3
• InChIKey: KKBMSVAHJLHSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-butyl-N,4-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-butyl-N,4-dimethylpyridin-2-amine
• Synonyms: 5-Bromo-N-butyl-N,4-dimethyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13561793
• PubChem SID: 162053055
• PubChem CID: 53410235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7145736
• LogD (pH = 7.4): 4.057156
• Log P: 4.064148
• Molar Refractivity: 65.1808 cm^3
• Polarizability: 24.276754 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