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

• ChemBase ID: 13208
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(cc2c(cc1)OCO2)CNCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N2O2/c1-2-12(8-15-5-1)9-16-7-11-3-4-13-14(6-11)18-10-17-13/h1-6,8,16H,7,9-10H2
• InChIKey: TYELHXLKHZMZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 328261-31-0
• MDL Number: MFCD01135341
• PubChem SID: 160976515
• PubChem CID: 711737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0998211
• LogD (pH = 7.4): 0.59289074
• Log P: 1.6616288
• Molar Refractivity: 67.5286 cm^3
• Polarizability: 26.68801 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