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

• ChemBase ID: 51089
• Molecular Formular: C13H18ClNS2
• Molecular Mass: 287.87172
• Monoisotopic Mass: 287.05691926
• SMILES: s1c(ccc1C)CN(Cc1sc(cc1)C)C.Cl
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1ccc(s1)C.Cl
• InChI: InChI=1S/C13H17NS2.ClH/c1-10-4-6-12(15-10)8-14(3)9-13-7-5-11(2)16-13;/h4-7H,8-9H2,1-3H3;1H
• InChIKey: LIDPXESAZYCJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140251
• PubChem SID: 162055852
• PubChem CID: 45382078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6584749
• LogD (pH = 7.4): 3.3276947
• Log P: 4.7566
• Molar Refractivity: 73.1057 cm^3
• Polarizability: 27.790697 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false