[(5-bromothiophen-2-yl)methyl](ethyl)amine

• ChemBase ID: 245400
• Molecular Formular: C7H10BrNS
• Molecular Mass: 220.13
• Monoisotopic Mass: 218.97173233
• SMILES: s1c(ccc1CNCC)Br
• Canonical SMILES: CCNCc1ccc(s1)Br
• InChI: InChI=1S/C7H10BrNS/c1-2-9-5-6-3-4-7(8)10-6/h3-4,9H,2,5H2,1H3
• InChIKey: PUIYHTDCOWCDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromothiophen-2-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(5-bromothiophen-2-yl)methyl](ethyl)amine
• Synonyms: N-[(5-bromothien-2-yl)methyl]-N-ethylamine

Database IDs

• MDL Number: MFCD06385604
• PubChem SID: 164301310
• PubChem CID: 2496568

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31045642
• LogD (pH = 7.4): 1.147662
• Log P: 2.7360325
• Molar Refractivity: 47.7272 cm^3
• Polarizability: 18.889229 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%