[(2,5-dimethylthiophen-3-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 55535
• Molecular Formular: C8H14ClNS
• Molecular Mass: 191.72146
• Monoisotopic Mass: 191.05354813
• SMILES: c1(c(sc(c1)C)C)CNC.Cl
• Canonical SMILES: CNCc1cc(sc1C)C.Cl
• InChI: InChI=1S/C8H13NS.ClH/c1-6-4-8(5-9-3)7(2)10-6;/h4,9H,5H2,1-3H3;1H
• InChIKey: VYOAXILXCHRNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,5-dimethylthiophen-3-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(2,5-dimethylthiophen-3-yl)methyl](methyl)amine hydrochloride
• Synonyms: [(2,5-Dimethyl-3-thienyl)methyl]methylamine hydrochloride

Database IDs

• MDL Number: MFCD18071385
• PubChem SID: 162060298
• PubChem CID: 56773610

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57319427
• LogD (pH = 7.4): 0.49992508
• Log P: 2.6037583
• Molar Refractivity: 46.5244 cm^3
• Polarizability: 17.704435 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false