4-bromo-1-N-butyl-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 47899
• Molecular Formular: C11H17BrN2
• Molecular Mass: 257.17008
• Monoisotopic Mass: 256.05751055
• SMILES: c1(c(ccc(c1)Br)N(CCCC)C)N
• Canonical SMILES: CCCCN(c1ccc(cc1N)Br)C
• InChI: InChI=1S/C11H17BrN2/c1-3-4-7-14(2)11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7,13H2,1-2H3
• InChIKey: ZVXMXQSBTUIJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-N-butyl-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-1-N-butyl-1-N-methylbenzene-1,2-diamine
• Synonyms: 4-Bromo-N-1-butyl-N-1-methyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09945864
• PubChem SID: 162052662
• PubChem CID: 24706390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2784004
• LogD (pH = 7.4): 3.3441098
• Log P: 3.3450153
• Molar Refractivity: 66.6834 cm^3
• Polarizability: 24.532555 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false