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

• ChemBase ID: 13429
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(cc2c(cc1)OCO2)CNCc1ncccc1
• Canonical SMILES: c1ccc(nc1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N2O2/c1-2-6-16-12(3-1)9-15-8-11-4-5-13-14(7-11)18-10-17-13/h1-7,15H,8-10H2
• InChIKey: KZQVJMBMNZMAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 626210-49-9
• MDL Number: MFCD01135630
• PubChem SID: 160976736
• PubChem CID: 1080494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3849659
• LogD (pH = 7.4): 1.2933494
• Log P: 1.7431006
• Molar Refractivity: 67.0064 cm^3
• Polarizability: 26.688848 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false