(3-ethoxypropyl)[(5-methylthiophen-2-yl)methyl]amine hydrochloride

• ChemBase ID: 30447
• Molecular Formular: C11H20ClNOS
• Molecular Mass: 249.8006
• Monoisotopic Mass: 249.09541295
• SMILES: s1c(ccc1C)CNCCCOCC.Cl
• Canonical SMILES: CCOCCCNCc1ccc(s1)C.Cl
• InChI: InChI=1S/C11H19NOS.ClH/c1-3-13-8-4-7-12-9-11-6-5-10(2)14-11;/h5-6,12H,3-4,7-9H2,1-2H3;1H
• InChIKey: FXSMETHAPWTNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxypropyl)[(5-methylthiophen-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: (3-ethoxypropyl)[(5-methylthiophen-2-yl)methyl]amine hydrochloride
• Synonyms: (3-Ethoxy-propyl)-(5-methyl-thiophen-2-ylmethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06005564
• PubChem SID: 160993754
• PubChem CID: 2972217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6982584
• LogD (pH = 7.4): 0.46631142
• Log P: 2.460129
• Molar Refractivity: 61.9097 cm^3
• Polarizability: 24.00317 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false