(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine hydrobromide

• ChemBase ID: 30492
• Molecular Formular: C11H17BrN2O
• Molecular Mass: 273.16948
• Monoisotopic Mass: 272.05242517
• SMILES: n1cc(CNCC2OCCC2)ccc1.Br
• Canonical SMILES: C1COC(C1)CNCc1cccnc1.Br
• InChI: InChI=1S/C11H16N2O.BrH/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11;/h1,3,5,7,11,13H,2,4,6,8-9H2;1H
• InChIKey: JDRBWFKDKIQFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine hydrobromide
• IUPAC Traditional name: (oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine hydrobromide
• Synonyms: Pyridin-3-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD11506462
• PubChem SID: 160993799
• PubChem CID: 46736412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.270557
• LogD (pH = 7.4): -0.7467984
• Log P: 0.7325112
• Molar Refractivity: 55.4038 cm^3
• Polarizability: 21.96531 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false