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

• ChemBase ID: 13194
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(cc2c(cc1)OCO2)CNCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-8,16H,9-11H2
• InChIKey: PUBLVNIUFCOQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00444190
• PubChem SID: 160976501
• PubChem CID: 769792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11477092
• LogD (pH = 7.4): 1.4162259
• Log P: 2.8793013
• Molar Refractivity: 69.6855 cm^3
• Polarizability: 27.599117 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