(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-4-ylmethyl)amine hydrobromide

• ChemBase ID: 14082
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: c12c(ccc(c1)CNCc1ccncc1)OCO2.Br
• Canonical SMILES: n1ccc(cc1)CNCc1ccc2c(c1)OCO2.Br
• InChI: InChI=1S/C14H14N2O2.BrH/c1-2-13-14(18-10-17-13)7-12(1)9-16-8-11-3-5-15-6-4-11;/h1-7,16H,8-10H2;1H
• InChIKey: VBXVSUCAKOJPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(pyridin-4-ylmethyl)amine hydrobromide
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(pyridin-4-ylmethyl)amine hydrobromide
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-pyridin-4-ylmethyl-amine hydrobromide

Database IDs

• MDL Number: MFCD06799784
• PubChem SID: 160977389
• PubChem CID: 45074868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1614728
• LogD (pH = 7.4): 0.5042481
• Log P: 1.6616288
• Molar Refractivity: 67.5286 cm^3
• Polarizability: 26.687756 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