[1-(2-bromophenyl)ethyl](propyl)amine

• ChemBase ID: 259290
• Molecular Formular: C11H16BrN
• Molecular Mass: 242.15544
• Monoisotopic Mass: 241.04661152
• SMILES: c1(c(Br)cccc1)C(NCCC)C
• Canonical SMILES: CCCNC(c1ccccc1Br)C
• InChI: InChI=1S/C11H16BrN/c1-3-8-13-9(2)10-6-4-5-7-11(10)12/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: AWTQICLZELKBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-bromophenyl)ethyl](propyl)amine
• IUPAC Traditional name: [1-(2-bromophenyl)ethyl](propyl)amine
• Synonyms: [1-(2-bromophenyl)ethyl](propyl)amine

Database IDs

• MDL Number: MFCD09935872
• PubChem SID: 164315200
• PubChem CID: 24697148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5784811
• LogD (pH = 7.4): 2.0793757
• Log P: 3.5962527
• Molar Refractivity: 60.6202 cm^3
• Polarizability: 23.738377 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%