[1-(furan-2-yl)but-3-en-1-yl](thiophen-2-ylmethyl)amine

• ChemBase ID: 14543
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: C(c1ccco1)(NCc1cccs1)CC=C
• Canonical SMILES: C=CCC(c1ccco1)NCc1cccs1
• InChI: InChI=1S/C13H15NOS/c1-2-5-12(13-7-3-8-15-13)14-10-11-6-4-9-16-11/h2-4,6-9,12,14H,1,5,10H2
• InChIKey: DMTQRMFVEMKOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-yl)but-3-en-1-yl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [1-(furan-2-yl)but-3-en-1-yl](thiophen-2-ylmethyl)amine
• Synonyms: 1-(2-furyl)-N-(2-thienylmethyl)but-3-en-1-amine; (1-Furan-2-yl-but-3-enyl)-thiophen-2-ylmethyl-amine

Database IDs

• CAS Number: 799779-51-4
• MDL Number: MFCD03075631
• PubChem SID: 160977850
• PubChem CID: 3147169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1522804
• LogD (pH = 7.4): 2.8390448
• Log P: 3.308874
• Molar Refractivity: 66.7873 cm^3
• Polarizability: 25.923235 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false