N-(2-bromoethyl)-N-ethyl-3-methylaniline hydrobromide

• ChemBase ID: 79345
• Molecular Formular: C11H17Br2N
• Molecular Mass: 323.06738
• Monoisotopic Mass: 320.97277355
• SMILES: N(c1cccc(c1)C)(CCBr)CC.Br
• Canonical SMILES: BrCCN(c1cccc(c1)C)CC.Br
• InChI: InChI=1S/C11H16BrN.BrH/c1-3-13(8-7-12)11-6-4-5-10(2)9-11;/h4-6,9H,3,7-8H2,1-2H3;1H
• InChIKey: CKLGBWWBYOTYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-N-ethyl-3-methylaniline hydrobromide
• IUPAC Traditional name: N-(2-bromoethyl)-N-ethyl-3-methylaniline hydrobromide
• Synonyms: N1-(2-Bromoethyl)-N1-ethyl-3-methylaniline hydrobromide

Database IDs

• MDL Number: MFCD00111567
• PubChem SID: 162044108
• PubChem CID: 2774991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.792107
• LogD (pH = 7.4): 3.8013844
• Log P: 3.8015041
• Molar Refractivity: 62.6032 cm^3
• Polarizability: 23.202423 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant