(2H-1,3-benzodioxol-5-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 61960
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c12c(OCO1)ccc(c2)CNCc1sccc1
• Canonical SMILES: N(Cc1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13NO2S/c1-2-11(17-5-1)8-14-7-10-3-4-12-13(6-10)16-9-15-12/h1-6,14H,7-9H2
• InChIKey: WPDMUKBETPHTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(thiophen-2-ylmethyl)amine
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-thiophen-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD04507055
• PubChem SID: 162027699
• PubChem CID: 961267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.02193509
• LogD (pH = 7.4): 1.7094371
• Log P: 2.7921827
• Molar Refractivity: 66.5754 cm^3
• Polarizability: 26.241724 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false