(1-phenylbut-3-en-1-yl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 13088
• Molecular Formular: C15H17NS
• Molecular Mass: 243.36718
• Monoisotopic Mass: 243.10817055
• SMILES: c1cc(sc1)CNC(CC=C)c1ccccc1
• Canonical SMILES: C=CCC(c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C15H17NS/c1-2-7-15(13-8-4-3-5-9-13)16-12-14-10-6-11-17-14/h2-6,8-11,15-16H,1,7,12H2
• InChIKey: SXNMMABRSVCDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylbut-3-en-1-yl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: (1-phenylbut-3-en-1-yl)(thiophen-2-ylmethyl)amine
• Synonyms: (1-Phenyl-but-3-enyl)-thiophen-2-ylmethyl-amine

Database IDs

• CAS Number: 436088-65-2
• MDL Number: MFCD03075632
• PubChem SID: 160976395
• PubChem CID: 3147170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2457689
• LogD (pH = 7.4): 2.766088
• Log P: 4.248627
• Molar Refractivity: 74.3964 cm^3
• Polarizability: 29.103348 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false