(2,5-dimethylthiophen-3-yl)methanamine hydrochloride

• ChemBase ID: 55534
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: c1(c(sc(c1)C)C)CN.Cl
• Canonical SMILES: NCc1cc(sc1C)C.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-5-3-7(4-8)6(2)9-5;/h3H,4,8H2,1-2H3;1H
• InChIKey: ITKKCCFELHOFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071382
• PubChem SID: 162060297
• PubChem CID: 56773609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.77908564
• LogD (pH = 7.4): 0.3797213
• Log P: 2.1711779
• Molar Refractivity: 41.7498 cm^3
• Polarizability: 15.861468 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false