N-(2-aminoethyl)-3-bromoaniline

• ChemBase ID: 248103
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1c(NCCN)cccc1Br
• Canonical SMILES: NCCNc1cccc(c1)Br
• InChI: InChI=1S/C8H11BrN2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,11H,4-5,10H2
• InChIKey: XWASBZNKFJVMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-bromoaniline
• IUPAC Traditional name: N-(2-aminoethyl)-3-bromoaniline
• Synonyms: N-(2-aminoethyl)-3-bromoaniline

Database IDs

• MDL Number: MFCD11594013
• PubChem SID: 164304013
• PubChem CID: 28301804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5812248
• LogD (pH = 7.4): -0.7396158
• Log P: 1.4177928
• Molar Refractivity: 51.8244 cm^3
• Polarizability: 19.42221 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%