N-(pyridin-3-ylmethyl)oxan-4-amine dihydrochloride

• ChemBase ID: 55287
• Molecular Formular: C11H18Cl2N2O
• Molecular Mass: 265.17942
• Monoisotopic Mass: 264.07961857
• SMILES: n1cc(CNC2CCOCC2)ccc1.Cl.Cl
• Canonical SMILES: O1CCC(CC1)NCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H16N2O.2ClH/c1-2-10(8-12-5-1)9-13-11-3-6-14-7-4-11;;/h1-2,5,8,11,13H,3-4,6-7,9H2;2*1H
• InChIKey: BYNWUFFYDRBMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)oxan-4-amine dihydrochloride
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)oxan-4-amine dihydrochloride
• Synonyms: N-(Pyridin-3-ylmethyl)tetrahydro-2H-pyran-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD11506264
• PubChem SID: 162060050
• PubChem CID: 53408687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8805149
• LogD (pH = 7.4): -1.6951911
• Log P: 0.2751083
• Molar Refractivity: 55.6246 cm^3
• Polarizability: 21.96531 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false