1-(5-ethyl-4-methylthiophen-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 242426
• Molecular Formular: C9H16ClNS
• Molecular Mass: 205.74804
• Monoisotopic Mass: 205.0691982
• SMILES: s1c(cc(c1CC)C)C(N)C.Cl
• Canonical SMILES: CCc1sc(cc1C)C(N)C.Cl
• InChI: InChI=1S/C9H15NS.ClH/c1-4-8-6(2)5-9(11-8)7(3)10;/h5,7H,4,10H2,1-3H3;1H
• InChIKey: XHUDUGKJTQEMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-4-methylthiophen-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-ethyl-4-methylthiophen-2-yl)ethanamine hydrochloride
• Synonyms: 1-(5-ethyl-4-methylthiophen-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578497
• PubChem SID: 164298336
• PubChem CID: 71757020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.05456712
• LogD (pH = 7.4): 1.0671628
• Log P: 3.0323215
• Molar Refractivity: 50.4616 cm^3
• Polarizability: 19.547073 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%