methyl({[3-(pyrimidin-2-yloxy)phenyl]methyl})amine hydrochloride

• ChemBase ID: 124120
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1(ncccn1)Oc1cc(CNC)ccc1.Cl
• Canonical SMILES: CNCc1cccc(c1)Oc1ncccn1.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c1-13-9-10-4-2-5-11(8-10)16-12-14-6-3-7-15-12;/h2-8,13H,9H2,1H3;1H
• InChIKey: WBMXNAPUYMGTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyrimidin-2-yloxy)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: methyl({[3-(pyrimidin-2-yloxy)phenyl]methyl})amine hydrochloride
• Synonyms: N-methyl-1-(3-(pyrimidin-2-yloxy)phenyl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218473
• PubChem CID: 17213575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3783947
• LogD (pH = 7.4): -0.24636275
• Log P: 1.7871575
• Molar Refractivity: 62.1571 cm^3
• Polarizability: 24.079601 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl