5-bromo-2-(4-methylpiperidin-1-yl)aniline

• ChemBase ID: 47904
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: N1(c2c(cc(cc2)Br)N)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1N)Br
• InChI: InChI=1S/C12H17BrN2/c1-9-4-6-15(7-5-9)12-3-2-10(13)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3
• InChIKey: QDEMLBHNAALEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-methylpiperidin-1-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(4-methylpiperidin-1-yl)aniline
• Synonyms: 5-Bromo-2-(4-methyl-1-piperidinyl)aniline

Database IDs

• MDL Number: MFCD09947513
• PubChem SID: 162052667
• PubChem CID: 24707943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.096796
• LogD (pH = 7.4): 3.1576674
• Log P: 3.1585016
• Molar Refractivity: 69.5004 cm^3
• Polarizability: 25.648703 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false