(prop-2-en-1-yl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 247569
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: s1c(ccc1)CNCC=C
• Canonical SMILES: C=CCNCc1cccs1
• InChI: InChI=1S/C8H11NS/c1-2-5-9-7-8-4-3-6-10-8/h2-4,6,9H,1,5,7H2
• InChIKey: GMUZUSDRGMOZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: prop-2-en-1-yl(thiophen-2-ylmethyl)amine
• Synonyms: N-(thien-2-ylmethyl)prop-2-en-1-amine

Database IDs

• MDL Number: MFCD06655439
• PubChem SID: 164303479
• PubChem CID: 2560646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6960481
• LogD (pH = 7.4): 0.9413935
• Log P: 2.175726
• Molar Refractivity: 45.3586 cm^3
• Polarizability: 17.631636 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%