[4-(pyridin-3-yloxy)phenyl]methanamine dihydrochloride

• ChemBase ID: 30885
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: n1cc(Oc2ccc(cc2)CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H12N2O.2ClH/c13-8-10-3-5-11(6-4-10)15-12-2-1-7-14-9-12;;/h1-7,9H,8,13H2;2*1H
• InChIKey: UGWOWQXPGUHQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyridin-3-yloxy)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(pyridin-3-yloxy)phenyl]methanamine dihydrochloride
• Synonyms: 4-(Pyridin-3-yloxy)-benzylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506528
• PubChem SID: 160994192
• PubChem CID: 46736466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6510437
• LogD (pH = 7.4): -0.64780873
• Log P: 1.381629
• Molar Refractivity: 58.6153 cm^3
• Polarizability: 23.135962 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false