5-bromo-1-N-ethylbenzene-1,2-diamine

• ChemBase ID: 246612
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1(cc(ccc1N)Br)NCC
• Canonical SMILES: CCNc1cc(Br)ccc1N
• InChI: InChI=1S/C8H11BrN2/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5,11H,2,10H2,1H3
• InChIKey: DHIZLNPSALVZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-N-ethylbenzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-1-N-ethylbenzene-1,2-diamine
• Synonyms: 5-bromo-1-N-ethylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD21193915
• PubChem SID: 164302522
• PubChem CID: 59293659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.685163
• LogD (pH = 7.4): 1.7418851
• Log P: 1.7426586
• Molar Refractivity: 53.3236 cm^3
• Polarizability: 19.063658 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%