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

• ChemBase ID: 14772
• Molecular Formular: C11H20ClNOS
• Molecular Mass: 249.8006
• Monoisotopic Mass: 249.09541295
• SMILES: c1c(c(sc1)CNCCCOCC)C.Cl
• Canonical SMILES: CCOCCCNCc1sccc1C.Cl
• InChI: InChI=1S/C11H19NOS.ClH/c1-3-13-7-4-6-12-9-11-10(2)5-8-14-11;/h5,8,12H,3-4,6-7,9H2,1-2H3;1H
• InChIKey: YQFRIICTUHWHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06003264
• PubChem SID: 160978079
• PubChem CID: 2969533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8403434
• LogD (pH = 7.4): 0.27966848
• Log P: 2.3276896
• Molar Refractivity: 61.8946 cm^3
• Polarizability: 23.999632 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