2-(3-methylthiophen-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 246680
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: c1(c(ccs1)C)CCN.Cl
• Canonical SMILES: NCCc1sccc1C.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-6-3-5-9-7(6)2-4-8;/h3,5H,2,4,8H2,1H3;1H
• InChIKey: SSUYAMIIFGELDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylthiophen-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-methylthiophen-2-yl)ethanamine hydrochloride
• Synonyms: 2-(3-methylthiophen-2-yl)ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164302590
• PubChem CID: 71758047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1853272
• LogD (pH = 7.4): -0.35028043
• Log P: 1.8139782
• Molar Refractivity: 41.3279 cm^3
• Polarizability: 15.861359 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.528

Product Information

• Purity: 95%