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

• ChemBase ID: 47910
• Molecular Formular: C12H19BrN2
• Molecular Mass: 271.19666
• Monoisotopic Mass: 270.07316062
• SMILES: c1(c(ccc(c1)Br)N(CCC)CCC)N
• Canonical SMILES: CCCN(c1ccc(cc1N)Br)CCC
• InChI: InChI=1S/C12H19BrN2/c1-3-7-15(8-4-2)12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
• InChIKey: UFYFSTYWLRXBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09948934
• PubChem SID: 162052673
• PubChem CID: 24709255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5697293
• LogD (pH = 7.4): 3.7763877
• Log P: 3.779777
• Molar Refractivity: 71.355 cm^3
• Polarizability: 26.361052 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false