4-bromo-1-N,1-N-diethylbenzene-1,2-diamine

• ChemBase ID: 47894
• Molecular Formular: C10H15BrN2
• Molecular Mass: 243.1435
• Monoisotopic Mass: 242.04186049
• SMILES: c1(c(ccc(c1)Br)N(CC)CC)N
• Canonical SMILES: CCN(c1ccc(cc1N)Br)CC
• InChI: InChI=1S/C10H15BrN2/c1-3-13(4-2)10-6-5-8(11)7-9(10)12/h5-7H,3-4,12H2,1-2H3
• InChIKey: NEPCVZOOLZDMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-N,1-N-diethylbenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-1-N,1-N-diethylbenzene-1,2-diamine
• Synonyms: 4-Bromo-N-1,N-1-diethyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09937380
• PubChem SID: 162052657
• PubChem CID: 24698537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6225615
• LogD (pH = 7.4): 2.7331235
• Log P: 2.7347322
• Molar Refractivity: 62.307 cm^3
• Polarizability: 22.706171 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false