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

• ChemBase ID: 173477
• Molecular Formular: C14H17Cl2NS
• Molecular Mass: 302.26248
• Monoisotopic Mass: 301.04587591
• SMILES: c1cc(sc1)CCN(Cc1ccccc1Cl)C.Cl
• Canonical SMILES: CN(Cc1ccccc1Cl)CCc1cccs1.Cl
• InChI: InChI=1S/C14H16ClNS.ClH/c1-16(9-8-13-6-4-10-17-13)11-12-5-2-3-7-14(12)15;/h2-7,10H,8-9,11H2,1H3;1H
• InChIKey: VHACBHIPXWCTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](methyl)[2-(thiophen-2-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(2-chlorophenyl)methyl](methyl)[2-(thiophen-2-yl)ethyl]amine hydrochloride
• Synonyms: N-[(2-Chlorophenyl)methyl]-N-methyl-2-thiopheneethanamine Hydrochloride; N-Methyl-N-[2-chlorobenzyl)]-2-thiopheneethanamine Hydrochloride

Database IDs

• CAS Number: 1346604-98-5
• PubChem SID: 164229387
• PubChem CID: 71750260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6880535
• LogD (pH = 7.4): 3.4568384
• Log P: 4.444703
• Molar Refractivity: 75.7734 cm^3
• Polarizability: 29.244986 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M294585

An intermediate in Ticlopidine (T438325) synthesis.

REFERENCES

• Alles, et al.: J. Pharmacol. Exptl. Therap., 416, 94 (1948)