methyl[1-(5-methylthiophen-2-yl)ethyl]amine hydrochloride

• ChemBase ID: 55600
• Molecular Formular: C8H14ClNS
• Molecular Mass: 191.72146
• Monoisotopic Mass: 191.05354813
• SMILES: s1c(ccc1C)C(NC)C.Cl
• Canonical SMILES: CNC(c1ccc(s1)C)C.Cl
• InChI: InChI=1S/C8H13NS.ClH/c1-6-4-5-8(10-6)7(2)9-3;/h4-5,7,9H,1-3H3;1H
• InChIKey: HVVFWGFFUWAALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(5-methylthiophen-2-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[1-(5-methylthiophen-2-yl)ethyl]amine hydrochloride
• Synonyms: N-Methyl-1-(5-methyl-2-thienyl)ethanamine hydrochloride; methyl[1-(5-methylthiophen-2-yl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12197214
• PubChem SID: 162060363
• PubChem CID: 45791593

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.51766205
• Log P: 2.5069118
• Molar Refractivity: 45.671 cm^3
• Polarizability: 17.788221 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6506157

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.964

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%