[3-(pyridin-2-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 76330
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: n1ccccc1Oc1cc(ccc1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)Oc1ccccn1.Cl
• InChI: InChI=1S/C12H12N2O.ClH/c13-9-10-4-3-5-11(8-10)15-12-6-1-2-7-14-12;/h1-8H,9,13H2;1H
• InChIKey: AKUUZBSWHXOLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyridin-2-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(pyridin-2-yloxy)phenyl]methanamine hydrochloride
• Synonyms: [3-(Pyridin-2-yloxy)phenyl]methylamine hydrochloride; 3-(Pyridin-2-yloxy)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD03840096
• PubChem SID: 162041236
• PubChem CID: 17749850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.998886
• LogD (pH = 7.4): 0.032354407
• Log P: 1.9760865
• Molar Refractivity: 58.9288 cm^3
• Polarizability: 23.138641 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive