[2-amino-1-(3-methylthiophen-2-yl)ethyl]dimethylamine hydrochloride

• ChemBase ID: 33536
• Molecular Formular: C9H17ClN2S
• Molecular Mass: 220.76268
• Monoisotopic Mass: 220.08009723
• SMILES: c1(C(N(C)C)CN)c(ccs1)C.Cl
• Canonical SMILES: NCC(c1sccc1C)N(C)C.Cl
• InChI: InChI=1S/C9H16N2S.ClH/c1-7-4-5-12-9(7)8(6-10)11(2)3;/h4-5,8H,6,10H2,1-3H3;1H
• InChIKey: RCXCOPZAWWQVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(3-methylthiophen-2-yl)ethyl]dimethylamine hydrochloride
• IUPAC Traditional name: [2-amino-1-(3-methylthiophen-2-yl)ethyl]dimethylamine hydrochloride
• Synonyms: N-[2-Amino-1-(3-methylthien-2-yl)ethyl]-N,N-dimethylamine hydrochloride

Database IDs

• MDL Number: MFCD12026855
• PubChem SID: 160996843
• PubChem CID: 46736925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4764
• LogD (pH = 7.4): -0.17186405
• Log P: 1.6037287
• Molar Refractivity: 54.1518 cm^3
• Polarizability: 21.153631 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false