methyl[2-(thiophen-2-yl)ethyl]amine hydrochloride

• ChemBase ID: 55602
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: s1c(ccc1)CCNC.Cl
• Canonical SMILES: CNCCc1cccs1.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-8-5-4-7-3-2-6-9-7;/h2-3,6,8H,4-5H2,1H3;1H
• InChIKey: NOMFAJZXBVGYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106891-32-1
• MDL Number: MFCD09997731
• PubChem SID: 162060365
• PubChem CID: 458578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4830083
• LogD (pH = 7.4): -0.74075335
• Log P: 1.7331372
• Molar Refractivity: 41.0613 cm^3
• Polarizability: 15.9457035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false