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

• ChemBase ID: 118307
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: c1(C(N(C)C)CN)cscc1
• Canonical SMILES: NCC(c1cscc1)N(C)C
• InChI: InChI=1S/C8H14N2S/c1-10(2)8(5-9)7-3-4-11-6-7/h3-4,6,8H,5,9H2,1-2H3
• InChIKey: JLSSIEXZXYNSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(thiophen-3-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(thiophen-3-yl)ethyl]dimethylamine
• Synonyms: N~1~,N~1~-dimethyl-1-(3-thienyl)ethane-1,2-diamine; N-(2-amino-1-thien-3-ylethyl)-N,N-dimethylamine

Database IDs

• MDL Number: MFCD09742457
• PubChem SID: 162089903
• PubChem CID: 16795633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.756521
• LogD (pH = 7.4): -0.65512675
• Log P: 0.9578678
• Molar Refractivity: 49.3265 cm^3
• Polarizability: 19.391947 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.279
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%; 95+%